diff --git a/CHANGELOG.md b/CHANGELOG.md index 58dc7e469..5c3216ac9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,8 @@ ### New features +- Calculation of the isothermal Nernst, isothermal Hall, and ettingshausen coefficients explained in malism given in S.Emad Rezaei, Mona Zebarjadi,and Keivan Esfarjani, COMMAT_111412, 214402 (2022) + examples 34 +- - Calculation of spin Hall conductivity according to the formalism given in Junfeng Qiao, Jiaqi Zhou, Zhe Yuan and Weisheng Zhao, PRB 98, 214402 (2018) + examples 29 and 30 and tests [[#264]](https://github.com/wannier-developers/wannier90/pull/264) - Implementation of the SCDM method in Wannier90 for spinor wavefunctions and added example31 for the tutorial [[#277]](https://github.com/wannier-developers/wannier90/pull/277) diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index e9386d474..b75e9d33b 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -3795,7 +3795,62 @@ \subsection*{Expansion coefficients} \end{itemize} +\sectiontitle{34: InSb -- Nernst effect} +\begin{itemize} +\item{Outline: \it{Achieve MLWFs for the valence and low-lying + conduction bands of InSb. Compute the isothermal Nernst, isothermal Hall, and Ettingshausen coefficients within the relaxation time approximation the \nw\ module.}} +\end{itemize} +\begin{itemize} + \item{Directory: {\tt examples/example34}} + \item{Input Files} + \begin{itemize} + \item{ {\tt InSb.scf} {\it The \pwscf\ input file for ground state + calculation}} + \item{ {\tt InSb.nscf} {\it The \pwscf\ input file to achieve Bloch + states for the conduction states}} + \item{ {\tt InSb.pw2wan} {\it Input file for {\tt pw2wannier90}}} + \item{ {\tt InSb.win} {\it The {\tt wannier90} input file}} + \end{itemize} +\end{itemize} + + +\begin{enumerate} +\item Run \pwscf\ to achieve the ground bands of InSb\\ +{\tt pw.x < InSb.scf > scf.out} + +\item Run \pwscf\ to achieve the Bloch states on a uniform k-point + grid.\\ +{\tt pw.x < InSb.nscf > nscf.out} + +\item Run \wannier\ to generate a list of the required overlaps (written + into the {\tt InSb.nnkp} file).\\ +{\tt wannier90.x -pp InSb} + +\item Run {\tt pw2wannier90} to obtain the overlap between Bloch + states and the projections for the starting guess (written in the + {\tt InSb.mmn} and {\tt InSb.amn} files).\\ +{\tt pw2wannier90.x < InSb.pw2wan > pw2wan.out} + +\item Run \wannier\ to compute the MLWFs.\\ +{\tt wannier90.x InSb} + + +\item Run \postw\ to calculate thermomagnetic responses.\\ +{\tt postw90.x InSb} (serial execution) \\ +{\tt mpirun -np 8 postw90.x InSb} (parallel execution) +\end{enumerate} +The output file {\tt InSb.wpout} shows the details of the calculation. Ensure that there are no errors and no unwanted flags are passed to \nw . The first order ({\tt InSb\_tdf1.dat}) and second order ({\tt InSb\_tdf2.dat}) transport distribution functions are saved in two files. You will need to download the post processing "NERTAW.py" code form the GitHub page of the author (Emad-Rezaei) to calculate the isothermal Hall conductivity, isothermal Nernst coefficient, and Ettingshausen coefficient. The detailed information is available in the documentation of the "NERTAW" code. +Please keep in mind that this is only a representative example and the results have to converge with respect to interpolation mesh which often requires a reasonably fine mesh. + +\subsection*{Further ideas} + +\begin{itemize} +\item Change the interpolation to a $60\times 60\times 60$ mesh and run again \postw\ to check if the results for thermomagnetic responses converge. Please note that it might take long depending on your machine. + +\item You might want to plot the Nernst coefficient versus carrier concentration, also change the temperature and see how the Nernst coefficient behaves. + +\end{itemize} %\cleardoublepage \bibliographystyle{apsrev4-1} diff --git a/doc/user_guide/nerwann.tex b/doc/user_guide/nerwann.tex new file mode 100644 index 000000000..2579b029b --- /dev/null +++ b/doc/user_guide/nerwann.tex @@ -0,0 +1,101 @@ +%!TEX root=./user_guide.tex +\chapter{Thermomagnetic calculations with the \bw\ module} \textbf{nerwann}. + +The flag $\verb#nerwann#=\verb#TRUE#$ will prompt the computation of the isothermal Nernst, isothermal Hall, and Ettingshausen coefficients by solving the Boltzmann transport equation in the presence of a magnetic field within the constant time relaxation approximation. Each quantity is defined in the following section\ref{nerwann-theory} + +The parameters of the nerwann module are described in the documentation as well as an example of computing thermomagnetic properties of GaAs in the Tutorial. + +Thermomagnetic responses largely depend on the magnitude of magnetic field which needs to be specified by the user via the \textbf{bext} flag in the input file. + + +citing the following paper would be greatly appreciated when publishing data attained using the nerwann module: +\begin{quote} +S.E. Rezaei, M. Zebarjadi, and K. Esfarjani, \\ +\emph{Calculation of thermomagnetic properties using first-principles density functional theory}, Comput. Mater. Sci. 210, 111412 (2022), DOI:10.1016/j.commatsci.2022.111412. +\end{quote} + +%Reference: [Comput. Mater. Sci paper] +\section{Theory} +\label{nerwann-theory} +In response to external fields, at a point $k$ in the reciprocal space, the distribution function $f_{k}$ deviates from the equilibrium distribution function $f_{k}^{0}$ as $f_{k}\textbf{=}f_{k}^{0}+f_{k}^{1}$. Moreover, the presence of a magnetic field causes a force acting on a particle described by Lorentz force $q\nu\times H$, and subsequently, the BTE will be modified as follows~\cite{smith1967electronic}: +\begin{equation} +\frac{q}{\hbar}\nu\times H\cdot \nabla _{k} f_{k}^{1}+\nu \cdot [q\varepsilon + T\nabla (\frac{E_{k}-\mu}{T})]\frac{\partial f_{k}^{0}}{\partial E_{k}}\textbf{=}- \frac{f_{k}^{1}}{\tau} +\label{eq1} +\end{equation} +Where q is the electron charge, $\hbar$ is the Planck constant, T is the temperature, $\varepsilon$ is the electric field, $E_{k}$ is the band energy and $\mu$ is the chemical potential. Eq.~\ref{eq1} can be abbreviated by introducing a generalized force, $F$, and a band operator, $\Omega$ defined as follows: +\begin{equation} +\begin{split} +%&F\textbf{=}-\nabla \mu +(E_{k}-\mu)T\nabla (\frac{1}{T}) \\ +&F\textbf{=}-\nabla \mu -\frac{(E_{k}-\mu)}{T}\nabla T) \\ +&\Omega\textbf{=}\frac{q}{\hbar}\nu\times H\cdot\nabla _{k}\textbf{=}\frac{q}{\hbar}\nu _{j}H_{k}\epsilon _{ijk}(\frac{\partial}{\partial k_{i}}) +\end{split} +\label{eq2} +\end{equation} +Inserting ~\ref{eq2} in ~\ref{eq1} results in an equation for $f_{k}^{1}$: +\begin{equation} +f_{k}^{1}\textbf{=}(1+\tau \Omega)^{-1}\tau \nu \cdot F(-\frac{\partial f_{k}^{0}}{\partial E_{k}}) +\label{eq3} +\end{equation} +When $\tau \Omega$ is small, at small magnetic fields, the term $(1+\tau \Omega)^{-1}$ can be expanded according to the Jones-Zener expansion~\cite{jones-zener}: +\begin{equation} +(1+\tau \Omega)^{-1}\textbf{=}1-\tau \Omega +(\tau \Omega)^{2}-\dots +\label{eq4} +\end{equation} +For the Nernst effect the first two terms (1-$\tau \Omega$) are needed to achieve a response linear in $H$, and higher order terms are neglected, thus, the transport distribution function (Eq.~\ref{eq3}) is modified as: +\begin{equation} +f_{k}^{1}\textbf{=}-F_{i}\frac{\partial f_{k}^{0}}{\partial E_{k}}\tau [1-\tau \Omega]\nu _{j} +\label{eq5} +\end{equation} +The physical constants (G) and transport coefficients($(ij)_{H}$) are defined as comprehensive tensors. +\begin{equation} + \begin{split} + G\textbf{=}\begin{pmatrix} +q^2 \\ +\frac{q}{T}(E-\mu) \\ +q(E-\mu) \\ +\frac{(E-\mu)^2}{T} \\ +\end{pmatrix} \\ +(ij)_{H}\textbf{=}\begin{pmatrix} +\sigma_{ij}(H) \\ +B_{ij}(H) \\ +\rho _{ij}(H) \\ +\kappa _{ij} (H) \\ +\end{pmatrix} +\label{eqmtrx} + \end{split} +\end{equation} +The transport distribution function ($\Xi ^H$) for thermomagnetic effect relates the $(ij)_H$ and G tensors as below~\cite{rezaei2022crta,rezaei2023rta}: +\begin{equation} + %\fontsize{8}{11}\selectfont + \begin{split} + &(ij)_H\textbf{=}\int G \, \Xi_{ij}^H (E)\left(-\frac{\partial f(E,\mu,T)}{\partial E}\right) dE \\ + &\Xi_{ij}^H(E)\textbf{=}\frac{1}{VN_k}\sum_{n,k}\nu_{i,nk}\tau_{nk}[\nu_{j,nk}-\Omega\,\tau_{nk}\,\nu_{j,nk}]\,\delta(E-E_{k}) + \label{eq6} + \end{split} +\end{equation} +Table.~\ref{TMco} summarizes the definition of each thermomagnetic response function along with their corresponding boundary conditions. +\begin{table} + \caption{Isothermal Nernst (N$_{T}$), Isothermal Hall (H$_{T}$), and Ettinghausen ($\eta$) coefficients in Adiabatic (A) and Isothermal (T) conditions. $\alpha$,$\rho$,$\kappa$, and $\pi$ are the Seebeck coefficient, electrical resistivity, thermal conductivity and Peltier coefficient, respectively.} + \centering + \noindent + \begin{tabular}{lccc} %crrrr} + \hline + \hline + \textbf{Coefficient} &\textbf{Measure} &\textbf{Boundary Conditions} & \textbf{Equation} \\ + \hline + \hline + $N_{T}$ & $\frac{\varepsilon_y}{\partial_x T}$ & J=0, $ \partial_yT\textbf{=}0$ & $\alpha_{yx}(H)$ \\ + $H_{T}$ & $\frac{\varepsilon_y}{J_x }$ & J=J$_x, \nabla T\textbf{=}0$ & $\rho _{yx}(H)$ \\ + $\eta$ & $\frac{\partial_yT}{J_x}$ & J=J$_x$, $Q_y\textbf{=}0$ $\partial_xT\textbf{=}0$ & $\frac{\pi_{yx}(H)}{\kappa_{yy}(H)}$\\ + \hline + \hline + \end{tabular} + \label{TMco} +\end{table} + +\section{Files} + +\subsection{{\tt seedname\_tdf1.dat}} +OUTPUT. This file contains the first term of Transport Distribution Function ($\Xi_{ij}^H(E)$~\ref{eq6}) with no relaxation time as $\frac{1}{VN_k}\sum_{n,k}\nu_{i,nk}\nu_{j,nk}\delta(E-E_{k})$. The first few lines are descriptions that are commented. The first column is energy in eV unit, followed by nine components of the first order Transport Distribution Function. When spin decomposition is needed, 12 more columns will be added for spin up and down contributions. It is noteworthy to add that the 1st order Transport Distribution Function is printed out in the SI units of $1/kg.m^3$. +\subsection{{\tt seedname\_tdf2.dat}} +OUTPUT. This file contains the second term of Transport Distribution Function ($\Xi_{ij}^H(E)$~\ref{eq6}) with no relaxation time as $\frac{1}{VN_k}\sum_{n,k}\nu_{i,nk}\Omega\,\nu_{j,nk}\,\delta(E-E_{k})$. The first few lines are descriptions that are commented. The first column is energy in eV unit, followed by nine components of the second order Transport Distribution Function. When spin decomposition is needed, 12 more columns will be added for spin up and down contributions. The 2nd order Transport Distribution Function is saved in the SI units of $1/s.kg.m^3$. diff --git a/doc/user_guide/postw90params.tex b/doc/user_guide/postw90params.tex index 2c3e32324..6b6e3c582 100644 --- a/doc/user_guide/postw90params.tex +++ b/doc/user_guide/postw90params.tex @@ -102,6 +102,8 @@ \section{List of available modules} properties for bulk materials using the semiclassical Boltzmann transport equation (see Chap.~\ref{ch:boltzwann} and example 16 of the tutorial). + \item \texttt{NerWann}: Calculation of thermomagnetic properties for bulk materials using the semiclassical Boltzmann transport equation in the presence of a magnetic field (see Chap.~\ref{ch:nerwann} and example 33 of + the tutorial). \item \texttt{geninterp} (Generic Band Interpolation): Calculation band energies (and band derivatives) on a generic list of $k$ points (see Chap.~\ref{ch:geninterp}). \end{itemize} @@ -263,10 +265,10 @@ \section{Keyword List} -\begin{longtable}{|c|c|p{6cm}|} -%\begin{table}[h!] -%\begin{center} -%\begin{tabular}{|c|c|p{6cm}|} +%\begin{longtable}{|c|c|p{6cm}|} +\begin{table}[h!] +\begin{center} +\begin{tabular}{|c|c|p{6cm}|} \hline Keyword & Type & Description \\ & & \\ @@ -315,16 +317,16 @@ \section{Keyword List} {\sc kdotp\_num\_bands} & I & Number of bands for $k\cdot p$ expansion \\ {\sc kdotp\_bands} & I & Band indexes corresponding to the $k\cdot p$ bands \\ \hline -%\end{tabular} +\end{tabular} \caption[Parameter file keywords controlling the Berry module.] {{\tt seedname.win} file keywords controlling the {\tt berry} module. Argument types are represented by, I for a integer, R for a real number, P for a physical value, L for a logical value and S for a text string.} \label{parameter_keywords_berry} -%\end{center} -%\end{table} -\end{longtable} +\end{center} +\end{table} +%\end{longtable} \begin{table}[h!] @@ -419,6 +421,37 @@ \section{Keyword List} \end{center} \end{table} +%nerwann table +\begin{table}[h!] +\begin{center} +\begin{tabular}{|c|c|p{6cm}|} +\hline +Keyword & Type & Description \\ + & & \\ +\hline\hline +\multicolumn{3}{|c|}{{\tt NerWann} Parameters} \\ +\hline +{\sc nerwann} & L & Calculate thermomagnetic properties \\ +{\sc [ner\_]kmesh} & I & Dimensions of the uniform interpolation +$k$-mesh (one or three integers)\\ +{\sc [ner\_]kmesh\_spacing} & R & Minimum distance between $k$ points in \AA$^{-1}$\\ +{\sc ner\_tdf\_energy\_step} & R & Energy step size for the total transport distribution (eV) \\ +{\sc ner\_tdf\_smr\_type} & S & Smearing type for the total transport distribution \\ +{\sc ner\_tdf\_smr\_fixed\_en\_width} & P & Smearing for the total transport distribution (eV) \\ +{\sc ner\_bandshift} & L & shift of the conduction bands\\ +{\sc ner\_bandshift\_firstband} & I & Index of the first band to be shifted\\ +{\sc ner\_bandshift\_energyshift} & P & Energy shift of the conduction bands in eV\\ +{\sc ner\_bext} & R & External magnetic field in T\\ +\hline +\end{tabular} +\caption[Parameter file keywords controlling the \nw\ module.] +{{\tt seedname.win} file keywords controlling the \nw\ module (calculation of thermomagnetic properties in the Wannier basis). Argument types +are represented by, I for a integer, R for a real number, P for a +physical value, L for a logical value and S for a text string.} +\label{parameter_keywords_bw} +\end{center} +\end{table} + \begin{table}[h!] \begin{center} \begin{tabular}{|c|c|p{6cm}|} @@ -573,9 +606,9 @@ \section{Global variables} \subsection[spin\_decomp]{\tt logical :: spin\_decomp} If {\tt true}, extra columns are added to some output files (such as {\tt seedname-dos.dat} for the {\tt dos} module, and analogously for -the {\tt berry} and {\tt BoltzWann} modules). +the {\tt berry}, {\tt BoltzWann} modules, and {\tt NerWann} modules). -For the {\tt dos} and {\tt BoltzWann} modules, two further columns are +For the {\tt dos}, {\tt BoltzWann}, and {\tt NerWann} modules, two further columns are generated, which contain the decomposition of the required property (e.g., total or orbital-projected DOS) of a spinor calculation into up-spin and down-spin parts (relative to the quantization axis defined @@ -1749,7 +1782,54 @@ \section{BoltzWann} The units are eV. No default value; if {\tt boltz\_bandshift} is \verb#true#, this flag must be provided. +\clearpage +\section{NerWann} +\subsection[nerwann]{\tt logical :: nerwann} +Determines whether to compute the isothermal Hall conductivity, isothermal Nernst coefficient , and Ettingshausen coefficient. +The default value is \verb#false#. + +\subsection[ner\_kmesh]{\tt integer :: ner\_kmesh(:)} +It specifies the interpolation $k$ mesh used to calculate the total transport distribution function. + +\subsection[ner\_kmesh\_spacing]{\tt real(kind=dp) :: ner\_kmesh\_spacing} +Overrides the \verb#kmesh_spacing# global variable (see +Sec.~\ref{sec:postw90-globalflags}). + +\subsection[ner\_tdf\_energy\_step]{\tt real(kind=dp) :: ner\_tdf\_energy\_step} +Energy step for the grid of energies in the total transport distribution function. + +The units are eV and the default value is 0.001~eV. + +\subsection[ner\_tdf\_smr\_type]{\tt character(len=120) :: ner\_tdf\_smr\_type} +The type of smearing function to be used for the total transport distribution function. The default value is the one given via the {\tt smr\_type} input flag (if defined). + +\subsection[ner\_tdf\_smr\_fixed\_en\_width]{\tt real(kind=dp) :: ner\_tdf\_smr\_fixed\_en\_width} +Energy width for the smearing function in eV unit. For the total transport distribution function, a standard (non-adaptive) smearing scheme is used. + +The default value is 0~eV. Note that if the width is smaller than twice the energy step {\tt ner\_tdf\_energy\_step}, the total transport distribution function will be unsmeared. + + +\subsection[ner\_bandshift]{\tt logical :: ner\_bandshift} +Shift all conduction bands by the value of {\tt ner\_bandshift\_energyshift}. Such a shift is applied after interpolation and the index of the first band to shift is required. + + +The default value is \verb#false#. + +\subsection[ner\_bandshift\_firstband]{\tt integer :: ner\_bandshift\_firstband} +Index of the first conduction band to shift. + +It means that this band and all the above bands all bands will be shifted by {\tt ner\_bandshift\_energyshift}. This + +The units are eV and it has to be specified if {\tt ner\_bandshift} is \verb#true#. + +\subsection[ner\_bandshift\_energyshift]{\tt real(kind=dp) :: ner\_bandshift\_energyshift} +Energy shift of the conduction bands in the unit of eV. It has to be provided if {\tt ner\_bandshift} is \verb#true#. + +\subsection[ner\_bext]{\tt real(kind=dp) :: bext(3)} +The external magnetic field vector in units of Tesla for the calculation of thermomagnetic properties. The default value is (0.0,0.0,0.0) + +\clearpage \section{Generic Band Interpolation} \subsection[boltzwann]{\tt logical :: geninterp} Determines whether to enter the Generic Band Interpolation routines. @@ -1770,4 +1850,4 @@ \section{Generic Band Interpolation} See also the discussion in Sec.~\ref{sec:seedname.geninterp.dat} on how to use this flag. -The default value is \verb#true#. \ No newline at end of file +The default value is \verb#true#. diff --git a/doc/user_guide/user_guide.tex b/doc/user_guide/user_guide.tex index 1458fca86..8868132bb 100644 --- a/doc/user_guide/user_guide.tex +++ b/doc/user_guide/user_guide.tex @@ -109,6 +109,7 @@ \newcommand{\wannier}{\texttt{wannier90}} \newcommand{\postw}{\texttt{postw90}} \newcommand{\bw}{\texttt{BoltzWann}} +\newcommand{\nw}{\texttt{NerWann}} \newcommand{\pwscf}{\textsc{pwscf}} \newcommand{\QE}{\textsc{quantum-espresso}} \newcommand{\Mkb}{\mathbf{M}^{(\mathbf{k},\mathbf{b})}} diff --git a/doc/wannier90.bib b/doc/wannier90.bib index 9573e129b..2d1d959fb 100644 --- a/doc/wannier90.bib +++ b/doc/wannier90.bib @@ -742,4 +742,43 @@ @article{Lihm_shift_eta_2021 doi = {10.1103/PhysRevB.103.247101}, url = {https://link.aps.org/doi/10.1103/PhysRevB.103.247101} } - +@article{jones-zener, + title={The theory of the change in resistance in a magnetic field}, + author={Jones, Harry and Zener, Clarence}, + journal={Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character}, + volume={145}, + number={854}, + pages={268--277}, + year={1934}, + publisher={The Royal Society London} +} +@techreport{smith1967electronic, + title={Electronic conduction in solids}, + author={Smith, Arthur C and Janak, James F and Adler, Richard B}, + year={1967}, + institution={McGraw-Hill,} +} +@book{lundstrom2009fundamentals, + title={Fundamentals of carrier transport}, + author={Lundstrom, Mark}, + year={2009}, + publisher={Cambridge university press} +} +@article{rezaei2023rta, + title={First-principles-aided evaluation of the Nernst coefficient beyond the constant relaxation time approximation}, + author={Rezaei, S Emad and Zebarjadi, Mona and Esfarjani, Keivan}, + journal={Computational Materials Science}, + volume={225}, + pages={112193}, + year={2023}, + publisher={Elsevier} +} +@article{rezaei2022crta, + title={Calculation of thermomagnetic properties using first-principles density functional theory}, + author={Rezaei, S Emad and Zebarjadi, Mona and Esfarjani, Keivan}, + journal={Computational Materials Science}, + volume={210}, + pages={111412}, + year={2022}, + publisher={Elsevier} +} diff --git a/examples/README b/examples/README index 5e3dff480..2075646e2 100644 --- a/examples/README +++ b/examples/README @@ -76,3 +76,5 @@ example31: Platinum - Selected columns of density matrix algorithm for spinor wa example32: Tungsten - SCDM parameters from projectability example33: BC2N - Expansion coefficients for kdotp bands + +example34: InSb - Thermomagnetic effects for InSb diff --git a/examples/example34/InSb-nscf.in b/examples/example34/InSb-nscf.in new file mode 100644 index 000000000..10bba5083 --- /dev/null +++ b/examples/example34/InSb-nscf.in @@ -0,0 +1,245 @@ + &control + calculation = 'nscf' + prefix = 'InSb' + pseudo_dir = '.', + outdir ='.' + wfcdir = '.' +/ + &system + ibrav = 2 + celldm(1) = 12.245 + nat = 2 + ntyp = 2 + nbnd = 18 + ecutwfc = 40.0 + ecutrho = 400.00 + occupations = 'fixed' +/ + &electrons + conv_thr = 1.0d-8 + diagonalization = 'cg' +/ +ATOMIC_SPECIES + In 114.82 in_pbesol_v1.uspp.F.UPF + Sb 121.76 sb_pbesol_v1.uspp.F.UPF +ATOMIC_POSITIONS {crystal} +In 0.00 0.00 0.00 +Sb 0.25 0.25 0.25 +K_POINTS crystal +216 + 0.00000000 0.00000000 0.00000000 4.629630e-03 + 0.00000000 0.00000000 0.16666667 4.629630e-03 + 0.00000000 0.00000000 0.33333333 4.629630e-03 + 0.00000000 0.00000000 0.50000000 4.629630e-03 + 0.00000000 0.00000000 0.66666667 4.629630e-03 + 0.00000000 0.00000000 0.83333333 4.629630e-03 + 0.00000000 0.16666667 0.00000000 4.629630e-03 + 0.00000000 0.16666667 0.16666667 4.629630e-03 + 0.00000000 0.16666667 0.33333333 4.629630e-03 + 0.00000000 0.16666667 0.50000000 4.629630e-03 + 0.00000000 0.16666667 0.66666667 4.629630e-03 + 0.00000000 0.16666667 0.83333333 4.629630e-03 + 0.00000000 0.33333333 0.00000000 4.629630e-03 + 0.00000000 0.33333333 0.16666667 4.629630e-03 + 0.00000000 0.33333333 0.33333333 4.629630e-03 + 0.00000000 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&system + ibrav = 2 + celldm(1) = 12.245 + nat = 2 + ntyp = 2 + ecutwfc = 40.0 + ecutrho = 400.00 + occupations = 'fixed' +/ + &electrons + conv_thr = 1.0d-8 + diagonalization = 'cg' +/ +ATOMIC_SPECIES + In 114.82 in_pbesol_v1.uspp.F.UPF + Sb 121.76 sb_pbesol_v1.uspp.F.UPF +ATOMIC_POSITIONS {crystal} +In 0.00 0.00 0.00 +Sb 0.25 0.25 0.25 +K_POINTS {automatic} +4 4 4 0 0 0 diff --git a/examples/example34/InSb.pw2wan b/examples/example34/InSb.pw2wan new file mode 100644 index 000000000..85a84f0ed --- /dev/null +++ b/examples/example34/InSb.pw2wan @@ -0,0 +1,13 @@ +&inputpp + outdir = './' + prefix = 'InSb' + seedname = 'InSb' + spin_component = 'none' + write_mmn = .true. + write_amn = .true. + write_unk = .false. + scdm_proj = .true. + scdm_entanglement = 'isolated' + scdm_mu = 0.0 + scdm_sigma = 1.0 +/ diff --git a/examples/example34/InSb.win b/examples/example34/InSb.win new file mode 100644 index 000000000..05f3c73fc --- /dev/null +++ b/examples/example34/InSb.win @@ -0,0 +1,273 @@ +!!! -- Begin of BoltzWann input -- !!! +nerwann = true !Call boltzwann calculation function +smr_type = f-d +dos_smr_type = f-d +ner_tdf_smr_type = f-d +smr_fixed_en_width = 0.005 +ner_tdf_smr_fixed_en_width = 0.005 +dos_smr_fixed_en_width = 0.005 +adpt_smr = false +kmesh = 50 +ner_bext = 0.00 0.00 1.00 +!!! --- End of BoltzWann input --- !!! + + +bands_plot = true +bands_plot_format = gnuplot +bands_num_points = 30 +num_bands = 8 +num_wann = 8 +exclude_bands = 1-10 +auto_projections = .true. +dis_conv_tol = 1.0E-10 !The convergence tolerance to find Omega1 +dis_conv_window = 3 !The number of iterations over which convergence of ΩI is assessed +conv_tol = 1.0E-10 !The convergence tolerance to find Omega +kmesh_tol = 1.0E-7 +dis_num_iter = 500 !In the disentanglement procedure #of iterations to extract the most connected sub-space +dis_mix_ratio = 0.7d0 !mixing ration for minimization +num_iter = 500 !# of iteration in min procedure +num_print_cycles = 100 !Frequency o printing + + 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0.50000000 0.16666667 0.16666667 4.629630e-03 + 0.50000000 0.16666667 0.33333333 4.629630e-03 + 0.50000000 0.16666667 0.50000000 4.629630e-03 + 0.50000000 0.16666667 0.66666667 4.629630e-03 + 0.50000000 0.16666667 0.83333333 4.629630e-03 + 0.50000000 0.33333333 0.00000000 4.629630e-03 + 0.50000000 0.33333333 0.16666667 4.629630e-03 + 0.50000000 0.33333333 0.33333333 4.629630e-03 + 0.50000000 0.33333333 0.50000000 4.629630e-03 + 0.50000000 0.33333333 0.66666667 4.629630e-03 + 0.50000000 0.33333333 0.83333333 4.629630e-03 + 0.50000000 0.50000000 0.00000000 4.629630e-03 + 0.50000000 0.50000000 0.16666667 4.629630e-03 + 0.50000000 0.50000000 0.33333333 4.629630e-03 + 0.50000000 0.50000000 0.50000000 4.629630e-03 + 0.50000000 0.50000000 0.66666667 4.629630e-03 + 0.50000000 0.50000000 0.83333333 4.629630e-03 + 0.50000000 0.66666667 0.00000000 4.629630e-03 + 0.50000000 0.66666667 0.16666667 4.629630e-03 + 0.50000000 0.66666667 0.33333333 4.629630e-03 + 0.50000000 0.66666667 0.50000000 4.629630e-03 + 0.50000000 0.66666667 0.66666667 4.629630e-03 + 0.50000000 0.66666667 0.83333333 4.629630e-03 + 0.50000000 0.83333333 0.00000000 4.629630e-03 + 0.50000000 0.83333333 0.16666667 4.629630e-03 + 0.50000000 0.83333333 0.33333333 4.629630e-03 + 0.50000000 0.83333333 0.50000000 4.629630e-03 + 0.50000000 0.83333333 0.66666667 4.629630e-03 + 0.50000000 0.83333333 0.83333333 4.629630e-03 + 0.66666667 0.00000000 0.00000000 4.629630e-03 + 0.66666667 0.00000000 0.16666667 4.629630e-03 + 0.66666667 0.00000000 0.33333333 4.629630e-03 + 0.66666667 0.00000000 0.50000000 4.629630e-03 + 0.66666667 0.00000000 0.66666667 4.629630e-03 + 0.66666667 0.00000000 0.83333333 4.629630e-03 + 0.66666667 0.16666667 0.00000000 4.629630e-03 + 0.66666667 0.16666667 0.16666667 4.629630e-03 + 0.66666667 0.16666667 0.33333333 4.629630e-03 + 0.66666667 0.16666667 0.50000000 4.629630e-03 + 0.66666667 0.16666667 0.66666667 4.629630e-03 + 0.66666667 0.16666667 0.83333333 4.629630e-03 + 0.66666667 0.33333333 0.00000000 4.629630e-03 + 0.66666667 0.33333333 0.16666667 4.629630e-03 + 0.66666667 0.33333333 0.33333333 4.629630e-03 + 0.66666667 0.33333333 0.50000000 4.629630e-03 + 0.66666667 0.33333333 0.66666667 4.629630e-03 + 0.66666667 0.33333333 0.83333333 4.629630e-03 + 0.66666667 0.50000000 0.00000000 4.629630e-03 + 0.66666667 0.50000000 0.16666667 4.629630e-03 + 0.66666667 0.50000000 0.33333333 4.629630e-03 + 0.66666667 0.50000000 0.50000000 4.629630e-03 + 0.66666667 0.50000000 0.66666667 4.629630e-03 + 0.66666667 0.50000000 0.83333333 4.629630e-03 + 0.66666667 0.66666667 0.00000000 4.629630e-03 + 0.66666667 0.66666667 0.16666667 4.629630e-03 + 0.66666667 0.66666667 0.33333333 4.629630e-03 + 0.66666667 0.66666667 0.50000000 4.629630e-03 + 0.66666667 0.66666667 0.66666667 4.629630e-03 + 0.66666667 0.66666667 0.83333333 4.629630e-03 + 0.66666667 0.83333333 0.00000000 4.629630e-03 + 0.66666667 0.83333333 0.16666667 4.629630e-03 + 0.66666667 0.83333333 0.33333333 4.629630e-03 + 0.66666667 0.83333333 0.50000000 4.629630e-03 + 0.66666667 0.83333333 0.66666667 4.629630e-03 + 0.66666667 0.83333333 0.83333333 4.629630e-03 + 0.83333333 0.00000000 0.00000000 4.629630e-03 + 0.83333333 0.00000000 0.16666667 4.629630e-03 + 0.83333333 0.00000000 0.33333333 4.629630e-03 + 0.83333333 0.00000000 0.50000000 4.629630e-03 + 0.83333333 0.00000000 0.66666667 4.629630e-03 + 0.83333333 0.00000000 0.83333333 4.629630e-03 + 0.83333333 0.16666667 0.00000000 4.629630e-03 + 0.83333333 0.16666667 0.16666667 4.629630e-03 + 0.83333333 0.16666667 0.33333333 4.629630e-03 + 0.83333333 0.16666667 0.50000000 4.629630e-03 + 0.83333333 0.16666667 0.66666667 4.629630e-03 + 0.83333333 0.16666667 0.83333333 4.629630e-03 + 0.83333333 0.33333333 0.00000000 4.629630e-03 + 0.83333333 0.33333333 0.16666667 4.629630e-03 + 0.83333333 0.33333333 0.33333333 4.629630e-03 + 0.83333333 0.33333333 0.50000000 4.629630e-03 + 0.83333333 0.33333333 0.66666667 4.629630e-03 + 0.83333333 0.33333333 0.83333333 4.629630e-03 + 0.83333333 0.50000000 0.00000000 4.629630e-03 + 0.83333333 0.50000000 0.16666667 4.629630e-03 + 0.83333333 0.50000000 0.33333333 4.629630e-03 + 0.83333333 0.50000000 0.50000000 4.629630e-03 + 0.83333333 0.50000000 0.66666667 4.629630e-03 + 0.83333333 0.50000000 0.83333333 4.629630e-03 + 0.83333333 0.66666667 0.00000000 4.629630e-03 + 0.83333333 0.66666667 0.16666667 4.629630e-03 + 0.83333333 0.66666667 0.33333333 4.629630e-03 + 0.83333333 0.66666667 0.50000000 4.629630e-03 + 0.83333333 0.66666667 0.66666667 4.629630e-03 + 0.83333333 0.66666667 0.83333333 4.629630e-03 + 0.83333333 0.83333333 0.00000000 4.629630e-03 + 0.83333333 0.83333333 0.16666667 4.629630e-03 + 0.83333333 0.83333333 0.33333333 4.629630e-03 + 0.83333333 0.83333333 0.50000000 4.629630e-03 + 0.83333333 0.83333333 0.66666667 4.629630e-03 + 0.83333333 0.83333333 0.83333333 4.629630e-03 +end kpoints + diff --git a/src/Makefile.2 b/src/Makefile.2 index 94a7565bc..cff211b49 100644 --- a/src/Makefile.2 +++ b/src/Makefile.2 @@ -150,6 +150,9 @@ comms.o: ../comms.F90 constants.o io.o ../../make.inc boltzwann.o: $(POSTDIR)boltzwann.F90 constants.o types.o io.o utility.o postw90_common.o get_oper.o wan_ham.o comms.o spin.o dos.o postw90_types.o ws_distance.o $(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)boltzwann.F90 +nerwann.o: $(POSTDIR)nerwann.F90 constants.o types.o io.o utility.o postw90_common.o get_oper.o wan_ham.o comms.o spin.o dos.o postw90_types.o ws_distance.o + $(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)nerwann.F90 + geninterp.o: $(POSTDIR)geninterp.F90 constants.o types.o io.o get_oper.o postw90_common.o comms.o utility.o wan_ham.o postw90_types.o ws_distance.o $(COMPILER) $(POSTOPTS) $(FCOPTS) -c $(POSTDIR)geninterp.F90 diff --git a/src/Makefile.header b/src/Makefile.header index 81fe4d319..45fd470c9 100644 --- a/src/Makefile.header +++ b/src/Makefile.header @@ -6,7 +6,7 @@ OBJS_LIBV1 = wannier_lib.o OBJS_POST = ws_distance.o types.o kmesh.o io.o comms.o utility.o get_oper.o constants.o \ postw90_common.o wan_ham.o spin.o dos.o berry.o gyrotropic.o kpath.o kslice.o \ - boltzwann.o geninterp.o postw90_types.o postw90_readwrite.o comms-abort.o readwrite.o + boltzwann.o nerwann.o geninterp.o postw90_types.o postw90_readwrite.o comms-abort.o readwrite.o LIBRARY = ../../libwannier.a LIBRARYV2 = ../../libwan2.a diff --git a/src/constants.F90 b/src/constants.F90 index 05172a7ae..12053afb5 100644 --- a/src/constants.F90 +++ b/src/constants.F90 @@ -62,6 +62,8 @@ module w90_constants !! numerical convergence constant real(kind=dp), parameter, public :: eps10 = 1.0e-10_dp !! numerical convergence constant + real(kind=dp), parameter, public :: dkpt = 1.0e-5_dp + !! numerical finte diference constat real(kind=dp), parameter, public :: smearing_cutoff = 10._dp !! Cutoff for the smearing functions real(kind=dp), parameter, public :: min_smearing_binwidth_ratio = 2._dp diff --git a/src/postw90/nerwann.F90 b/src/postw90/nerwann.F90 new file mode 100644 index 000000000..5d8565636 --- /dev/null +++ b/src/postw90/nerwann.F90 @@ -0,0 +1,873 @@ +!-*- mode: F90 -*-! +!------------------------------------------------------------! +! This file is distributed as part of the Wannier90 code and ! +! under the terms of the GNU General Public License. See the ! +! file `LICENSE' in the root directory of the Wannier90 ! +! distribution, or http://www.gnu.org/copyleft/gpl.txt ! +! ! +! The webpage of the Wannier90 code is www.wannier.org ! +! ! +! The Wannier90 code is hosted on GitHub: ! +! ! +! https://github.com/wannier-developers/wannier90 ! +!------------------------------------------------------------! +! ! +! w90_nerwann: Boltzman transport under a magnetic field ! +! ! +!------------------------------------------------------------! +module w90_nerwann + !================================================! + !! Compute Thermomagnetic tranport properties + !! + !! NerWann routines by + !! S.E. Rezaei, M. Zebajadi, K. Esfarjani + !! Jan, 2021 + !! + !! Affiliations: + !! University of Virginia, Charlottesville, VA (USA) + !! + !! + !! Please cite the following paper when publishing results + !! obtained using the NerWann module: + !! + !! S.E. Rezaei, M. Zebajadi, K. Esfarjani + !! Comput. Mater. Sci. (2022) + !! DOI: 10.1016/j.commatsci.2022.111412 + !================================================! + + use w90_comms, only: mpisize, mpirank, comms_gatherv, comms_array_split,comms_reduce, & + comms_allreduce, w90comm_type + use w90_constants, only: dp, pw90_physical_constants_type,min_smearing_binwidth_ratio,dkpt + use w90_io, only: io_error, io_stopwatch, io_file_unit + use w90_utility, only: utility_inv3, utility_inv2 + + implicit none + + private + + public :: nerwann_main + + ! Constants to identify the nine components of a tensor + integer, parameter :: XX = 1 + integer, parameter :: XY = 2 + integer, parameter :: YY = 3 + integer, parameter :: XZ = 4 + integer, parameter :: YZ = 5 + integer, parameter :: ZZ = 6 + integer, parameter :: YX = 7 + integer, parameter :: ZX = 8 + integer, parameter :: ZY = 9 + + character(len=74), parameter :: pub_string_1 = & + "Please cite the following paper when publishing results obtained using " + character(len=74), parameter :: pub_string_2 = & + "the Nerwann module " + character(len=74), parameter :: pub_string_3 = & + "S.E. Rezaei, M. Zebajadi, K. Esfarjani, " + character(len=74), parameter :: pub_string_4 = & + "Comput. Mater. Sci. (2022)10.1016/j.commatsci.2022.111412 " + +contains + + subroutine nerwann_main(pw90_nerwann, dis_manifold, kpt_latt, & + pw90_band_deriv_degen, postw90_oper, pw90_spin,physics, ws_region, & + w90_system, wannier_data, ws_distance, wigner_seitz,print_output, & + HH_R, SS_R, v_matrix, u_matrix, eigval,real_lattice, scissors_shift, & + mp_grid, num_wann, num_bands, num_kpts,effective_model, & + have_disentangled, spin_decomp, seedname, stdout,comm) + !! This is the main routine of the NerWan module. + !! It computes the transport coefficients under a magnetic field using the Boltzmann transport equation. + !! + !! Four files will be generated: + !! + !! 1. The total Transport Distribution function (TDF) in units of 1/hbar^2 * eV*fs/angstrom + !! 2. The Hall coefficient in SI units (m^3/C) + !! 3. The Nernst Coefficient in SI units (V/K) + !! 4. The Ettingshausen Coefficient in SI units (m.K/Amp) + !! + !================================================! + + use w90_constants, only: dp,dkpt + use w90_io, only: io_file_unit, io_error, io_stopwatch + use w90_comms, only: comms_bcast, w90comm_type, mpirank + use w90_types, only: dis_manifold_type, print_output_type,wannier_data_type, & + ws_region_type, w90_system_type, ws_distance_type + use w90_postw90_types, only: pw90_nerwann_type, pw90_spin_mod_type, & + pw90_band_deriv_degen_type, pw90_oper_read_type, wigner_seitz_type + + implicit none + + ! arguments + type(pw90_nerwann_type), intent(in) :: pw90_nerwann + type(dis_manifold_type), intent(in) :: dis_manifold + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + type(pw90_oper_read_type), intent(in) :: postw90_oper + type(pw90_spin_mod_type), intent(in) :: pw90_spin + type(print_output_type), intent(in) :: print_output + type(pw90_physical_constants_type), intent(in) :: physics + type(ws_region_type), intent(in) :: ws_region + type(w90comm_type), intent(in) :: comm + type(w90_system_type), intent(in) :: w90_system + type(wannier_data_type), intent(in) :: wannier_data + type(wigner_seitz_type), intent(inout) :: wigner_seitz + type(ws_distance_type), intent(inout) :: ws_distance + + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: SS_R(:, :, :, :) !<0n|sigma_x,y,z|Rm> + complex(kind=dp), intent(in) :: v_matrix(:, :, :), u_matrix(:, :, :) + + real(kind=dp), intent(in) :: eigval(:, :) + real(kind=dp), intent(in) :: real_lattice(3, 3) + real(kind=dp), intent(in) :: scissors_shift + real(kind=dp), intent(in) :: kpt_latt(:, :) + + integer, intent(in) :: mp_grid(3) + integer, intent(in) :: num_wann, num_bands, num_kpts + integer, intent(in) :: stdout + + character(len=50), intent(in) :: seedname + logical, intent(in) :: have_disentangled + logical, intent(in) :: spin_decomp + logical, intent(in) :: effective_model + + ! local variables + + integer :: TDFEnergyNumPoints + integer :: i, j, ierr, EnIdx + real(kind=dp), allocatable :: TDFtotEnergyArr(:) + integer :: tdf1_unit,ndim + integer :: tdf2_unit +!Total TDF 1st+2nd along Bz + real(kind=dp), allocatable :: TDF1totz(:, :, :),TDF2totz(:, :, :)! (coordinate,Energy) + + integer :: LocalIdx, GlobalIdx + ! I also add 3 times the smearing on each side of the TDF energy array to take into account also possible smearing effects + real(kind=dp), parameter :: TDF_exceeding_energy_times_smr = 3._dp + real(kind=dp) :: TDF_exceeding_energy + real(kind=dp) :: cell_volume + + integer, allocatable :: counts(:), displs(:) + integer :: my_node_id, num_nodes + logical :: on_root = .false. + + my_node_id = mpirank(comm) + num_nodes = mpisize(comm) + if (my_node_id == 0) on_root = .true. + allocate (counts(0:num_nodes - 1)) + allocate (displs(0:num_nodes - 1)) + + cell_volume = real_lattice(1, 1)*(real_lattice(2, 2)*real_lattice(3, 3) - real_lattice(3, 2)*real_lattice(2, 3)) + & + real_lattice(1, 2)*(real_lattice(2, 3)*real_lattice(3, 1) - real_lattice(3, 3)*real_lattice(2, 1)) + & + real_lattice(1, 3)*(real_lattice(2, 1)*real_lattice(3, 2) - real_lattice(3, 1)*real_lattice(2, 2)) + + if (print_output%iprint > 0 .and. print_output%timing_level > 0) call io_stopwatch('nerwann_main', 1, stdout, seedname) + + if (print_output%iprint > 0) then + write (stdout, *) + write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' + write (stdout, '(1x,a)') '| Boltzmann Transport under a magnetic field (NerWan module) |' + write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' + write (stdout, '(1x,a)') '| '//pub_string_1//'|' + write (stdout, '(1x,a)') '| '//pub_string_2//'|' + write (stdout, '(1x,a)') '| '//pub_string_3//'|' + write (stdout, '(1x,a)') '| '//pub_string_4//'|' + write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' + write (stdout, *) + end if + + + if (pw90_nerwann%tdf_smearing%use_adaptive) then + call io_error('Adaptive smearing not allowed in Nerwann TDF', stdout, seedname) + endif + ! TDFtotEnergyArr + TDF_exceeding_energy = max(TDF_exceeding_energy_times_smr*pw90_nerwann%tdf_smearing%fixed_width, 0.2_dp) + TDFEnergyNumPoints = int(floor((dis_manifold%win_max - dis_manifold%win_min & + + 2._dp*TDF_exceeding_energy)/pw90_nerwann%tdf_energy_step)) + 1 + if (TDFEnergyNumPoints .eq. 1) TDFEnergyNumPoints = 2 + allocate (TDFtotEnergyArr(TDFEnergyNumPoints), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating TDFtotEnergyArr in nerwann_main',stdout, seedname) + do i = 1, TDFEnergyNumPoints + TDFtotEnergyArr(i) = dis_manifold%win_min - TDF_exceeding_energy & + + real(i - 1, dp)*pw90_nerwann%tdf_energy_step + end do + + if (spin_decomp) then + ndim = 3 + else + ndim = 1 + end if + + !Allocation for TDF tensor with 9 components + allocate (TDF1totz(9, TDFEnergyNumPoints, ndim), stat=ierr) !total TDF 1st+2nd along Bz + if (ierr /= 0) call io_error('Error in allocating TDF1totz in nerwann_main', stdout, seedname) + allocate (TDF2totz(9, TDFEnergyNumPoints, ndim), stat=ierr) !total TDF 1st+2nd along Bz + if (ierr /= 0) call io_error('Error in allocating TDF2totz in nerwann_main', stdout, seedname) + call calcTDFtot(pw90_nerwann, dis_manifold, kpt_latt, postw90_oper, pw90_band_deriv_degen, pw90_spin, & + ws_region, print_output, wannier_data, ws_distance, wigner_seitz, HH_R, SS_R, u_matrix, & + v_matrix, eigval, real_lattice, TDF1totz,TDF2totz, TDFtotEnergyArr, & + cell_volume, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, & + w90_system%num_valence_bands, w90_system%num_elec_per_state, effective_model, & + have_disentangled, spin_decomp, seedname, stdout, comm) + +!================================! +!Total TDF 1st term +!================================! + if (on_root) then + tdf1_unit = io_file_unit() + open (unit=tdf1_unit, file=trim(seedname)//'_tdf1.dat') + write (tdf1_unit, '(A)') "# Developed by NerWann module of the Wannier90 code." + write (tdf1_unit, '(A)') "# Total Transport distribution function (in SI units of C^2/kg/m^3)"// & + " vs energy in eV" + write (tdf1_unit, '(A)') "# Content of the columns:" + write (tdf1_unit, '(A)') "# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz" + write (tdf1_unit, '(A)') '# (if spin decomposition is required, 18 further columns are provided, with the 9' + write (tdf1_unit, '(A)') '# components of the TDFtot for the spin up, followed by those for the spin down)' + do i = 1, size(TDFtotEnergyArr) + if (ndim .eq. 1) then + write (tdf1_unit, 104) TDFtotEnergyArr(i), TDF1totz(:, i, 1) + else + write (tdf1_unit, 104) TDFtotEnergyArr(i), TDF1totz(:, i, :) + end if + end do + close (tdf1_unit) + if (print_output%iprint > 1) & + write (stdout, '(3X,A)') "Total Transport distribution function along Bz written on the " & +& //trim(seedname)//"_tdf1.dat file." + end if + +!================================! +!Total TDF 1st term +!================================! + if (on_root) then + tdf2_unit = io_file_unit() + open (unit=tdf2_unit, file=trim(seedname)//'_tdf2.dat') + write (tdf2_unit, '(A)') "# Developed by NerWann module of the Wannier90 code." + write (tdf2_unit, '(A)') "# Total Transport distribution function (in SI units of C^2/kg/m^3/S)"// & + " vs energy in eV" + write (tdf2_unit, '(A)') "# Content of the columns:" + write (tdf2_unit, '(A)') "# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz" + write (tdf2_unit, '(A)') '# (if spin decomposition is required, 18 further columns are provided, with the 9' + write (tdf2_unit, '(A)') '# components of the TDFtot for the spin up, followed by those for the spin down)' + do i = 1, size(TDFtotEnergyArr) + if (ndim .eq. 1) then + write (tdf2_unit, 104) TDFtotEnergyArr(i), TDF2totz(:, i, 1) + else + write (tdf2_unit, 104) TDFtotEnergyArr(i), TDF2totz(:, i, :) + end if + end do + close (tdf2_unit) + if (print_output%iprint > 1) & + write (stdout, '(3X,A)') "Total Transport distribution function along Bz written on the " & +& //trim(seedname)//"_tdf2.dat file." + end if + + + ! ********************************************************************************* + !The total TDF is computed and will be used to calculate the thermomagnetic responses + + if (on_root .and. (print_output%timing_level > 0)) call io_stopwatch('nerwann_main: calc_props', 1, stdout, seedname) + + ! I obtain the counts and displs arrays, which tell how I should partition a big array + ! on the different nodes. + + + +!!!Allocation for response functions along Bz +!!!END + + + do LocalIdx = 1, counts(my_node_id) + GlobalIdx = displs(my_node_id) + (LocalIdx - 1) + + + end do + + + if (on_root .and. (print_output%timing_level > 0)) call io_stopwatch('nerwann_main: calc_props', 2, stdout, seedname) + + ! Open files and print + if (on_root) then + write (stdout, '(3X,A)') "Thermomagnetic coefficients calculated." + write (stdout, *) + write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' + write (stdout, '(1x,a)') '| End of the NerWann module |' + write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' + write (stdout, *) + end if + + ! Before ending, I deallocate memory + deallocate (TDFtotEnergyArr, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating TDFtotEnergyArr in nerwann_main', stdout, seedname) + deallocate (TDF1totz, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating TDF1totz in nerwann_main', stdout, seedname) + deallocate (TDF2totz, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating TDF2totz in nerwann_main', stdout, seedname) + + + if (on_root .and. (print_output%timing_level > 0)) call io_stopwatch('nerwann_main', 2, stdout, seedname) + +101 FORMAT(7G18.10) +102 FORMAT(19G18.10) +103 FORMAT(8G18.10) +104 FORMAT(11G18.10) + end subroutine nerwann_main + + subroutine calcTDFtot(pw90_nerwann, dis_manifold, kpt_latt, postw90_oper, pw90_band_deriv_degen, & + pw90_spin, ws_region, print_output, wannier_data, ws_distance, wigner_seitz, HH_R, & + SS_R, u_matrix, v_matrix, eigval, real_lattice, TDF1totz,TDF2totz,TDFtotEnergyArr, & + cell_volume, scissors_shift, mp_grid, num_bands, & + num_kpts, num_wann, num_valence_bands, num_elec_per_state, & + effective_model, have_disentangled, spin_decomp, seedname, stdout, comm) +!============================! +! This subroutine is aimed to calculate the Toal Transport distribution Function +! In SI units of m^2*C^3/S^3 + !! + !! The TDFtotEnergyArr must be already allocated and initialized with the + !! energies in eV before calling this routine. + !! + !! The TDFtot array is allocated with dimensions 9 *size(TDFtotEnergyArr) * ndim, before calling + !! this routine, where ndim=1 if spin_decomp==false, or ndim=3 if + !spin_decomp==true. This is not checked. + !! + !! If run in parallel, at the end each processor will have a copy of the full TDFtot array + !! + !! If the input flag pw90_nerwann_bandshift is set to .true., the code will move + !! all bands above the valence band (pw90_nerwann_bandshift_firstband) as much as the pw90_nerwann_bandshift_energyshift + + use w90_constants, only: dp, dkpt + use w90_comms, only: comms_bcast, w90comm_type, mpirank + use w90_io, only: io_file_unit, io_error, io_stopwatch + use w90_utility, only: utility_recip_lattice_base + use w90_get_oper, only: get_HH_R, get_SS_R + use w90_types, only: print_output_type, wannier_data_type, dis_manifold_type, & + ws_region_type, ws_distance_type + use w90_postw90_types, only: pw90_nerwann_type, pw90_spin_mod_type, & + pw90_band_deriv_degen_type, pw90_oper_read_type, wigner_seitz_type + use w90_readwrite, only: w90_readwrite_get_smearing_type + use w90_wan_ham, only: wham_get_eig_deleig, wham_get_eig_deltwoeig, & + Omega_operator + +!Variables + implicit none + + ! arguments + type(pw90_nerwann_type), intent(in) :: pw90_nerwann + type(dis_manifold_type), intent(in) :: dis_manifold + real(kind=dp), intent(in) :: kpt_latt(:, :) + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + type(pw90_oper_read_type), intent(in) :: postw90_oper + type(pw90_spin_mod_type), intent(in) :: pw90_spin + type(print_output_type), intent(in) :: print_output + type(ws_region_type), intent(in) :: ws_region + type(w90comm_type), intent(in) :: comm + type(wannier_data_type), intent(in) :: wannier_data + type(wigner_seitz_type), intent(inout) :: wigner_seitz + type(ws_distance_type), intent(inout) :: ws_distance + + integer, intent(in) :: num_wann, num_bands, num_kpts, num_valence_bands, num_elec_per_state + integer, intent(in) :: mp_grid(3) + integer, intent(in) :: stdout + + real(kind=dp), intent(out) :: TDF1totz(:,:,:),TDF2totz(:,:,:) + real(kind=dp), intent(in) :: TDFtotEnergyArr(:) + + !! TDFtotEnergyArr The array with the energies for which the TDF is calculated, in eV + +! Dummy Variables + + real(kind=dp), intent(in) :: eigval(:, :) + real(kind=dp), intent(in) :: real_lattice(3, 3) + real(kind=dp), intent(in) :: cell_volume + real(kind=dp), intent(in) :: scissors_shift + + complex(kind=dp), intent(in) :: v_matrix(:, :, :), u_matrix(:, :, :) + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: SS_R(:, :, :, :) ! <0n|sigma_x,y,z|Rm> + + character(len=50), intent(in) :: seedname + logical, intent(in) :: have_disentangled + logical, intent(in) :: spin_decomp + logical, intent(in) :: effective_model + + ! local variables + real(kind=dp) :: recip_lattice(3, 3), volume + real(kind=dp) :: kpt(3), orig_kpt(3), kredpp(3), krednn(3), & + kcart(3), nkdk(3) + integer :: loop_tot, loop_x, loop_y, loop_z, ierr + + complex(kind=dp), allocatable :: HH(:, :), HHpp(:, :), HHnn(:, :) + complex(kind=dp), allocatable :: delHH(:, :,:),delHHnn(:,:,:),delHHpp(:,:,:) + complex(kind=dp), allocatable :: UU(:, :), UUnn(:,:), UUpp(:,:) + real(kind=dp) :: vel(num_wann, 3), velnn(num_wann, 3), velpp(num_wann, 3) + real(kind=dp) ::dvdk(num_wann,3,3) + real(kind=dp) :: eig(num_wann), eigpp(num_wann),eignn(num_wann), levelspacing_k(num_wann) + real(kind=dp)::omga_bndx(num_wann),omga_bndy(num_wann),omga_bndz(num_wann) + + real(kind=dp), allocatable :: TDF1_kz(:,:,:),TDF2_kz(:,:,:) + real(kind=dp) :: kweight + integer :: ndim, i, j, k, EnIdx + + character(len=20) :: numfieldsstr + integer :: NumPtsRefined + + real(kind=dp), parameter :: SPACING_THRESHOLD = 1.e-3 + real(kind=dp) :: min_spacing, max_spacing + type(pw90_physical_constants_type) :: physics + + integer :: my_node_id, num_nodes + logical :: on_root = .false. + + my_node_id = mpirank(comm) + num_nodes = mpisize(comm) + if (my_node_id == 0) on_root = .true. + + if (print_output%iprint > 0 .and. (print_output%timing_level > 0)) call io_stopwatch('calcTDFtot', 1, stdout, seedname) + if (print_output%iprint > 0) then + write (stdout, '(3X,A)') "Calculating Total Transport Distribution function (TDFtot)..." + end if + + ! I call once the routine to calculate the Hamiltonian in real-space <0n|H|Rm> + call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R,u_matrix, v_matrix, eigval, & + real_lattice, scissors_shift, num_bands, num_kpts, num_wann,num_valence_bands, & + effective_model, have_disentangled, seedname, stdout, comm) + + if (spin_decomp) then + ndim = 3 + call get_SS_R(dis_manifold, kpt_latt, print_output, postw90_oper, SS_R, v_matrix, eigval, & + wigner_seitz%irvec, wigner_seitz%nrpts, num_bands, num_kpts, num_wann, have_disentangled, seedname, stdout, & + comm) + else + ndim = 1 + end if + + ! Initial check of sizes + if (size(TDF1totz, 1) /= 9 .or. size(TDF1totz, 2) /= size(TDFtotEnergyArr) .or. size(TDF1totz, 3) /= ndim) then + call io_error('Wrong size for the TDF1totz array in calcTDFtot', stdout, seedname) + end if + if (size(TDF2totz, 1) /= 9 .or. size(TDF2totz, 2) /= size(TDFtotEnergyArr) .or. size(TDF2totz, 3) /= ndim) then + call io_error('Wrong size for the TDF2totz array in calcTDFtot', stdout, seedname) + end if + + ! I zero the TDF array before starting + TDF1totz = 0.0_dp !Setting TDFtotz to Zero + TDF2totz = 0.0_dp !Setting TDFtotz to Zero + + + allocate (TDF1_kz(9, size(TDFtotEnergyArr), ndim), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating TDF1_kz in calcTDFtot', stdout, seedname) + allocate (TDF2_kz(9, size(TDFtotEnergyArr), ndim), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating TDF2_kz in calcTDFtot', stdout, seedname) + allocate (HH(num_wann, num_wann), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating HH in calcTDFtot', stdout, seedname) + allocate (HHpp(num_wann, num_wann), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating HHpp in calcTDFtot', stdout, seedname) + allocate (HHnn(num_wann, num_wann), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating HHnn in calcTDFtot', stdout, seedname) + allocate (delHH(num_wann, num_wann, 3), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating delHH in calcTDFtot', stdout, seedname) + allocate (delHHpp(num_wann, num_wann, 3), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating delHHpp in calcTDFtot', stdout, seedname) + allocate (delHHnn(num_wann, num_wann, 3), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating delHHnn in calcTDFtot', stdout, seedname) + allocate (UU(num_wann, num_wann), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating UU in calcTDFtot', stdout, seedname) + allocate (UUpp(num_wann, num_wann), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating UUpp in calcTDFtot', stdout, seedname) + allocate (UUnn(num_wann, num_wann), stat=ierr) + if (ierr /= 0) call io_error('Error in allocating UUnn in calcTDFtot', stdout, seedname) + + + if (on_root .and. (print_output%iprint > 1)) then + if (pw90_nerwann%tdf_smearing%fixed_width/(TDFtotEnergyArr(2) - TDFtotEnergyArr(1)) & + < min_smearing_binwidth_ratio) then + write (stdout, '(5X,A)') "Smearing for TDF: " + write (stdout, '(7X,A)') "Unsmeared (use smearing width larger than bin width to smear)" + else + write (stdout, '(5X,A)') "Smearing for TDF: " + write (stdout, '(7X,A,G18.10)') & + trim(w90_readwrite_get_smearing_type(pw90_nerwann%tdf_smearing%type_index))//", non-adaptive, width (eV) =", & + pw90_nerwann%tdf_smearing%fixed_width + end if + end if + + if (on_root) then + write (stdout, '(5X,A,I0,A,I0,A,I0)') "k-grid used for band interpolation in NerWann: ", & + pw90_nerwann%kmesh%mesh(1), 'x', pw90_nerwann%kmesh%mesh(2), 'x', pw90_nerwann%kmesh%mesh(3) + write (stdout, '(5X,A,I1)') "Number of electrons per state: ", num_elec_per_state + write (stdout, '(5X,A,G18.10,G18.10,G18.10)') "External magnetic field in NerWann: ", & + pw90_nerwann%bext(1), pw90_nerwann%bext(2), pw90_nerwann%bext(3) + if (print_output%iprint > 1) then + write (stdout, '(5X,A,G18.10)') "Energy step for TDF (eV): ", pw90_nerwann%tdf_energy_step + end if + end if + kweight = 1.0_dp/real(PRODUCT(pw90_nerwann%kmesh%mesh), kind=dp) + + if (pw90_nerwann%bandshift .and. on_root) then + write (stdout, '(5X,A,I0,A,G18.10,A)') "Shifting energy bands with index >= ", pw90_nerwann%bandshift_firstband, " by ", & + pw90_nerwann%bandshift_energyshift, " eV." + end if + +call utility_recip_lattice_base(real_lattice, recip_lattice, volume) + + NumPtsRefined = 0 + min_spacing = 1.e10_dp ! very large initial value + max_spacing = 0.e0_dp + + ! loop over kpoints + + do loop_tot = my_node_id, PRODUCT(pw90_nerwann%kmesh%mesh) - 1, num_nodes + + ! coordinates for the x,y,z components starting from a single loop variable + ! This works only if loop_tot starts from ZERO and ends with + ! PRODUCT(pw90_nerwann_kmesh)-1, so be careful when parallelizing + loop_x = loop_tot/(pw90_nerwann%kmesh%mesh(2)*pw90_nerwann%kmesh%mesh(3)) + loop_y = (loop_tot - loop_x*(pw90_nerwann%kmesh%mesh(2)*pw90_nerwann%kmesh%mesh(3)))/pw90_nerwann%kmesh%mesh(3) + loop_z = loop_tot - loop_x*(pw90_nerwann%kmesh%mesh(2)*pw90_nerwann%kmesh%mesh(3)) - loop_y*pw90_nerwann%kmesh%mesh(3) + + ! kpt(i) is in in the [0,d-1]/d range, with d=pw90_nerwann_kmesh(i) + kpt(1) = (real(loop_x, dp)/real(pw90_nerwann%kmesh%mesh(1), dp)) + kpt(2) = (real(loop_y, dp)/real(pw90_nerwann%kmesh%mesh(2), dp)) + kpt(3) = (real(loop_z, dp)/real(pw90_nerwann%kmesh%mesh(3), dp)) + + ! Here I get the band energies and the velocities + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, print_output, wannier_data, & + ws_distance, wigner_seitz, delHH, HH, HH_R, u_matrix, UU, v_matrix, & + vel, eig, eigval, kpt, real_lattice, scissors_shift, mp_grid, & + num_bands, num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, comm) + + call wham_get_eig_deltwoeig(dis_manifold, kpt_latt, pw90_band_deriv_degen,print_output, & + ws_region,wannier_data,ws_distance,wigner_seitz,delHHnn, delHHpp, & + HHnn, HHpp, HH_R, u_matrix, UUnn, UUpp,v_matrix, velnn, & + velpp, eignn, eigpp,eigval, kpt,krednn,kredpp, kcart,nkdk, & + real_lattice,scissors_shift,mp_grid,num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model,have_disentangled, & + seedname, stdout, comm, recip_lattice,dvdk) + call Omega_operator(dis_manifold, kpt_latt, pw90_band_deriv_degen,print_output, & + ws_region,wannier_data,ws_distance,wigner_seitz,delHH, delHHnn, & + delHHpp, HH, HHnn, HHpp, HH_R, u_matrix, UU, UUnn,UUpp,v_matrix, & + vel, velnn, velpp, eig, eignn, eigpp, eigval, kpt, krednn, kredpp, & + kcart, nkdk, real_lattice, scissors_shift, mp_grid, num_bands, & + num_kpts, num_wann, num_valence_bands,effective_model, & + have_disentangled, seedname, stdout, comm, recip_lattice, dvdk, & + omga_bndx, omga_bndy, omga_bndz, pw90_nerwann, physics) + + + ! The scissor operator is applied to shift all bands above the valence band, if required in the input + + if (pw90_nerwann%bandshift) then + eig(pw90_nerwann%bandshift_firstband:) = eig(pw90_nerwann%bandshift_firstband:) + pw90_nerwann%bandshift_energyshift + end if +!!Calling Transport Functions + call TDFtot_kpt(pw90_nerwann, ws_region, pw90_spin, wannier_data,ws_distance, wigner_seitz, HH_R, SS_R, & + eig, vel, omga_bndx, omga_bndy,omga_bndz, TDFtotEnergyArr,kpt,& + real_lattice, TDF1_kz,TDF2_kz,mp_grid,num_wann, num_elec_per_state, physics, spin_decomp, seedname, stdout) + + + TDF1totz = TDF1totz + TDF1_kz*kweight/cell_volume + TDF2totz = TDF2totz + TDF2_kz*kweight/cell_volume + end do + + ! I sum the results of the calculation on all nodes, and I store them on all + ! nodes (because for the following, each node will do a different calculation, + ! each of which will require the whole knowledge of the TDF array) + call comms_allreduce(TDF1totz(1, 1, 1), size(TDF1totz), 'SUM', stdout, seedname, comm) + call comms_allreduce(TDF2totz(1, 1, 1), size(TDF2totz), 'SUM', stdout, seedname, comm) + + if (on_root .and. (print_output%timing_level > 0)) call io_stopwatch('calcTDFtot', 2, stdout, seedname) + if (on_root) then + write (stdout, '(3X,A)') "TDF calculated." + end if + if (on_root) write (stdout, *) + + + deallocate (HH, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating HH in calcTDFtot', stdout, seedname) + deallocate (HHpp, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating HHpp in calcTDFtot', stdout, seedname) + deallocate (HHnn, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating HHnn in calcTDFtot', stdout, seedname) + deallocate (delHH, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating delHH in calcTDFtot', stdout, seedname) + deallocate (delHHpp, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating delHHpp in calcTDFtot', stdout, seedname) + deallocate (delHHnn, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating delHHnn in calcTDFtot', stdout, seedname) + deallocate (UU, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating UU in calcTDFtot', stdout, seedname) + deallocate (UUpp, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating UUpp in calcTDFtot', stdout, seedname) + deallocate (UUnn, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating UUnn in calcTDFtot', stdout, seedname) + deallocate (TDF1_kz, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating TDF1_kz in calcTDFtot', stdout, seedname) + deallocate (TDF2_kz, stat=ierr) + if (ierr /= 0) call io_error('Error in deallocating TDF2_kz in calcTDFtot', stdout, seedname) + end subroutine calcTDFtot + + + + + + function MinusFermiDerivative(E, mu, KT) + !================================================! + !> This function calculates -dn(E)/dE, where n(E) is the Fermi distribution + !function. + !> + !> \param E Energy at which we want to calculate -dn(E)/dE, in 1/eV + !> \param mu Chemical potential in eV + !> \param KT k_Boltzmann * Temperature, in eV + !================================================! + + real(kind=dp), intent(in) :: E + real(kind=dp), intent(in) :: mu + real(kind=dp), intent(in) :: KT + real(kind=dp) :: MinusFermiDerivative + + ! I do not put stopwatches here because it would slow down the calculation by orders of magnitude + + ! MaxExp is the maximum value to be used for the exp function. + ! The function is taken to be zero for x>MaxExp. This value is chosen so that + ! the function is truncated when its value is smaller than about 1.e-16 + real(kind=dp), parameter :: MaxExp = 36._dp + real(kind=dp) :: MyExp + + MyExp = (E - mu)/KT + if (abs(MyExp) > MaxExp) then + MinusFermiDerivative = 0._dp + else + MinusFermiDerivative = 1._dp/KT*exp(MyExp)/((exp(MyExp) + 1._dp)**2) + end if + + end function MinusFermiDerivative + + +subroutine TDFtot_kpt(pw90_nerwann, ws_region, pw90_spin, wannier_data,ws_distance, wigner_seitz, HH_R, SS_R, & + eig_k,vel_k, omg_bnd1, omg_bnd2, omg_bnd3,EnergyArray,kpt,& + real_lattice,TDF1_kz,TDF2_kz,mp_grid, num_wann, num_elec_per_state, physics, spin_decomp,seedname, stdout) + !================================================! + !! This subroutine calculates the contribution to the TDF of a single k point + !! + use w90_constants, only: dp, smearing_cutoff, min_smearing_binwidth_ratio + use w90_utility, only: utility_w0gauss + use w90_spin, only: spin_get_nk + use w90_types, only: print_output_type, wannier_data_type, ws_region_type, & + ws_distance_type + use w90_postw90_types, only: pw90_nerwann_type, pw90_spin_mod_type, wigner_seitz_type + + + ! Arguments + ! + implicit none + + ! arguments + type(pw90_nerwann_type), intent(in) :: pw90_nerwann + type(ws_region_type), intent(in) :: ws_region + type(pw90_spin_mod_type), intent(in) :: pw90_spin + type(wannier_data_type), intent(in) :: wannier_data + type(ws_distance_type), intent(inout) :: ws_distance + type(wigner_seitz_type), intent(in) :: wigner_seitz + + integer, intent(in) :: num_wann + integer, intent(in) :: mp_grid(3) + integer, intent(in) :: stdout + + real(kind=dp), intent(in) :: kpt(3) + real(kind=dp), intent(in) :: EnergyArray(:) + real(kind=dp), intent(in) :: eig_k(:) + real(kind=dp), intent(in) :: vel_k(:, :) + real(kind=dp), intent(in)::omg_bnd1(:),omg_bnd2(:),omg_bnd3(:) + logical, intent(in) :: spin_decomp + integer, intent(in) :: num_elec_per_state + real(kind=dp), intent(out):: TDF1_kz(:, :, :),TDF2_kz(:, :, :) + real(kind=dp), intent(in) :: real_lattice(3, 3) + type(pw90_physical_constants_type), intent(in) :: physics + + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: SS_R(:, :, :, :) ! <0n|sigma_x,y,z|Rm> + + character(len=50), intent(in) :: seedname + + ! local variables + real(kind=dp) :: smear, arg ! Adaptive smearing + real(kind=dp) :: rdum, spn_nk(num_wann), alpha_sq, beta_sq + real(kind=dp) :: binwidth, r_num_elec_per_state + integer :: BandIdx, loop_f, min_f, max_f + logical :: DoSmearing + + r_num_elec_per_state = real(num_elec_per_state, kind=dp) + + ! Get spin projections for every band + ! + if (spin_decomp) call spin_get_nk(ws_region, pw90_spin, wannier_data, ws_distance, wigner_seitz, & + HH_R, SS_R, kpt, real_lattice, spn_nk, & + mp_grid, num_wann, seedname, stdout) + + binwidth = EnergyArray(2) - EnergyArray(1) + + TDF1_kz=0.0_dp !Putting initial value zero + TDF2_kz=0.0_dp !Putting initial value zero + + do BandIdx = 1, num_wann + if (spin_decomp) then + ! Contribution to spin-up DOS of Bloch spinor with component + ! (alpha,beta) with respect to the chosen quantization axis + alpha_sq = (1.0_dp + spn_nk(BandIdx))/2.0_dp ! |alpha|^2 + ! Contribution to spin-down DOS + beta_sq = 1.0_dp - alpha_sq ! |beta|^2 = 1 - |alpha|^2 + end if + + ! Do not use an adaptive smearing here, it would require the knowledge of second derivatives + + ! Faster optimization: I precalculate the indices + ! Value of the smearing in eV; default = 0 eV, i.e. no smearing + smear = pw90_nerwann%tdf_smearing%fixed_width + if (smear/binwidth < min_smearing_binwidth_ratio) then + min_f = max(nint((eig_k(BandIdx) - EnergyArray(1))/ & + (EnergyArray(size(EnergyArray)) - EnergyArray(1)) & + *real(size(EnergyArray) - 1, kind=dp)) + 1, 1) + max_f = min(nint((eig_k(BandIdx) - EnergyArray(1))/ & + (EnergyArray(size(EnergyArray)) - EnergyArray(1)) & + *real(size(EnergyArray) - 1, kind=dp)) + 1, size(EnergyArray)) + DoSmearing = .false. + else + min_f = max(nint((eig_k(BandIdx) - smearing_cutoff*smear - EnergyArray(1))/ & + (EnergyArray(size(EnergyArray)) - EnergyArray(1)) & + *real(size(EnergyArray) - 1, kind=dp)) + 1, 1) + max_f = min(nint((eig_k(BandIdx) + smearing_cutoff*smear - EnergyArray(1))/ & + (EnergyArray(size(EnergyArray)) - EnergyArray(1)) & + *real(size(EnergyArray) - 1, kind=dp)) + 1, size(EnergyArray)) + DoSmearing = .true. + end if + + do loop_f = min_f, max_f + if (DoSmearing) then + arg = (EnergyArray(loop_f) - eig_k(BandIdx))/smear + rdum = utility_w0gauss(arg, pw90_nerwann%tdf_smearing%type_index, stdout, seedname)/smear + else + rdum = 1._dp/(EnergyArray(2) - EnergyArray(1)) + end if + +! write(*,6)'loop,rdum,occ,vel=',loop_f,rdum,r_num_elec_per_state,vel(BandIdx,1:3) !Added by Dr.Keivan main write +!Total TDF 1st+2nd along Bz + TDF1_kz(XX, loop_f, 1) = TDF1_kz(XX, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,1)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XX, loop_f, 1) = TDF2_kz(XX, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,1)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(XY, loop_f, 1) = TDF1_kz(XY, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,1)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XY, loop_f, 1) = TDF2_kz(XY, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,1)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YX, loop_f, 1) = TDF1_kz(YX, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,2)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YX, loop_f, 1) = TDF2_kz(YX, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,2)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YY, loop_f, 1) = TDF1_kz(YY, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,2)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YY, loop_f, 1) = TDF2_kz(YY, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,2)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(XZ, loop_f, 1) = TDF1_kz(XZ, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,1)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XZ, loop_f, 1) = TDF2_kz(XZ, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,1)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YZ, loop_f, 1) = TDF1_kz(YZ, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,2)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YZ, loop_f, 1) = TDF2_kz(YZ, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,2)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZZ, loop_f, 1) = TDF1_kz(ZZ, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,3)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZZ, loop_f, 1) = TDF2_kz(ZZ, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,3)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZX, loop_f, 1) = TDF1_kz(ZX, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,3)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZX, loop_f, 1) = TDF2_kz(ZX, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,3)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZY, loop_f, 1) = TDF1_kz(ZY, loop_f,1)+rdum*r_num_elec_per_state*& + vel_k(BandIdx,3)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZY, loop_f, 1) = TDF2_kz(ZY, loop_f,1)+rdum*r_num_elec_per_state*vel_k(BandIdx,3)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + + if (spin_decomp) then + + ! Spin-up contribution + TDF1_kz(XX, loop_f,2) = TDF1_kz(XX, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,1)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XX, loop_f,2) = TDF2_kz(XX,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,1)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(XY, loop_f,2) = TDF1_kz(XY, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,1)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XY, loop_f,1) = TDF2_kz(XY,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,1)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YX, loop_f,2) = TDF1_kz(YX, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,2)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YX, loop_f,2) = TDF2_kz(YX,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,2)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YY, loop_f,2) = TDF1_kz(YY, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,2)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YY, loop_f,2) = TDF2_kz(YY,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,2)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(XZ, loop_f,2) = TDF1_kz(XZ, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,1)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XZ, loop_f,2) = TDF2_kz(XZ,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,1)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YZ, loop_f,2) = TDF1_kz(YZ, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,2)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YZ, loop_f,2) = TDF2_kz(YZ,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,2)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZZ, loop_f,2) = TDF1_kz(ZZ, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,3)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZZ, loop_f,2) = TDF2_kz(ZZ,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,3)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZX, loop_f,2) = TDF1_kz(ZX, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,3)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZX, loop_f,2) = TDF2_kz(ZX,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,3)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZY, loop_f,2) = TDF1_kz(ZY, loop_f,2)+rdum*alpha_sq*& + vel_k(BandIdx,3)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZY, loop_f,2) = TDF2_kz(ZY,loop_f,2)+rdum*alpha_sq*vel_k(BandIdx,3)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + !Spin-down contribution + TDF1_kz(XX, loop_f,3) = TDF1_kz(XX, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,1)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XX, loop_f,3) = TDF2_kz(XX,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,1)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(XY, loop_f,3) = TDF1_kz(XY, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,1)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XY, loop_f,3) = TDF2_kz(XY,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,1)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YX, loop_f,3) = TDF1_kz(YX, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,2)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YX, loop_f,3) = TDF2_kz(YX,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,2)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YY, loop_f,3) = TDF1_kz(YY, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,2)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YY, loop_f,3) = TDF2_kz(YY,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,2)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(XZ, loop_f,3) = TDF1_kz(XZ, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,1)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(XZ, loop_f,3) = TDF2_kz(XZ,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,1)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(YZ, loop_f,3) = TDF1_kz(YZ, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,2)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(YZ, loop_f,3) = TDF2_kz(YZ,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,2)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZZ, loop_f,3) = TDF1_kz(ZZ, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,3)*vel_k(BandIdx,3)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZZ, loop_f,3) = TDF2_kz(ZZ,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,3)*omg_bnd3(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZX, loop_f,3) = TDF1_kz(ZX, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,3)*vel_k(BandIdx,1)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZX, loop_f,3) = TDF2_kz(ZX,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,3)*omg_bnd1(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + TDF1_kz(ZY, loop_f,3) = TDF1_kz(ZY, loop_f,3)+rdum*beta_sq*& + vel_k(BandIdx,3)*vel_k(BandIdx,2)*physics%elem_charge_SI**3/physics%hbar_SI**2*1.e10_dp + TDF2_kz(ZY, loop_f,3) = TDF2_kz(ZY,loop_f,3)+rdum*beta_sq*vel_k(BandIdx,3)*omg_bnd2(BandIdx)*& + physics%elem_charge_SI**4/physics%hbar_SI**3*1.e-10_dp + end if + end do + end do !loop over bands + + end subroutine TDFtot_kpt + + +end module w90_nerwann diff --git a/src/postw90/postw90.F90 b/src/postw90/postw90.F90 index 6f6fb8dde..5ac014df6 100644 --- a/src/postw90/postw90.F90 +++ b/src/postw90/postw90.F90 @@ -39,6 +39,7 @@ program postw90 use w90_kslice use w90_boltzwann + use w90_nerwann use w90_geninterp #ifdef MPI @@ -180,6 +181,7 @@ program postw90 type(pw90_gyrotropic_type) :: gyrotropic type(pw90_geninterp_mod_type) :: geninterp type(pw90_boltzwann_type) :: boltz + type(pw90_nerwann_type) :: ner ! end w90_postw90_types ! from postw90_common complex(kind=dp), allocatable :: v_matrix(:, :, :) @@ -262,13 +264,13 @@ program postw90 num_wann, eigval, mp_grid, real_lattice, spec_points, & pw90_calcs, postw90_oper, scissors_shift, effective_model, pw90_spin, & pw90_ham, kpath, kslice, dos_data, berry, spin_hall, gyrotropic, & - geninterp, boltz, eig_found, write_data, gamma_only, physics%bohr, & + geninterp, boltz, ner, eig_found, write_data, gamma_only, physics%bohr, & optimisation, stdout, seedname) call w90_postw90_readwrite_write(verbose, system, fermi_energy_list, atoms, num_wann, & real_lattice, spec_points, pw90_calcs, postw90_oper, scissors_shift, & pw90_spin, kpath, kslice, dos_data, berry, & - gyrotropic, geninterp, boltz, write_data, optimisation, stdout) + gyrotropic, geninterp, boltz, ner, write_data, optimisation, stdout) time1 = io_time() write (stdout, '(1x,a25,f11.3,a)') & 'Time to read parameters ', time1 - time0, ' (sec)' @@ -321,7 +323,7 @@ program postw90 eigval, mp_grid, real_lattice, pw90_calcs, & scissors_shift, effective_model, pw90_spin, pw90_ham, kpath, & kslice, dos_data, berry, spin_hall, gyrotropic, geninterp, & - boltz, eig_found, stdout, seedname, comm) + boltz, ner, eig_found, stdout, seedname, comm) fermi_n = 0 if (allocated(fermi_energy_list)) fermi_n = size(fermi_energy_list) @@ -475,6 +477,18 @@ program postw90 pw90_calcs%spin_decomp, seedname, stdout, comm) end if + ! ----------------------------------------------------------------- + ! Thermomagnetic transport coefficients (NerWann module) + ! ----------------------------------------------------------------- + + if (pw90_calcs%nerwann) then + call nerwann_main(ner, dis_window, kpt_latt, pw90_ham, postw90_oper, pw90_spin, & + physics, ws_region, system, wann_data, ws_distance, ws_vec, verbose, HH_R, & + SS_R, v_matrix, u_matrix, eigval, real_lattice, scissors_shift, mp_grid, & + num_wann, num_bands, num_kpts, effective_model, have_disentangled, & + pw90_calcs%spin_decomp, seedname, stdout, comm) + end if + if (pw90_calcs%gyrotropic) then call gyrotropic_main(berry, dis_window, fermi_energy_list, gyrotropic, kmesh_info, kpt_latt, & physics, postw90_oper, pw90_ham, ws_region, system, verbose, wann_data, & @@ -489,6 +503,12 @@ program postw90 'Time for BoltzWann (Boltzmann transport) ', time2 - time1, ' (sec)' endif + if (on_root .and. pw90_calcs%nerwann) then + time2 = io_time() + write (stdout, '(/1x,a,f11.3,a)') & + 'Time for NerWann (Thermomagnetic transport) ', time2 - time1, ' (sec)' + endif + ! I put a barrier here before calling the final time printing routines, ! just to be sure that all processes have arrived here. call comms_barrier(comm) diff --git a/src/postw90/postw90_common.F90 b/src/postw90/postw90_common.F90 index e3aec6a7a..3a7eafddd 100644 --- a/src/postw90/postw90_common.F90 +++ b/src/postw90/postw90_common.F90 @@ -240,7 +240,7 @@ subroutine pw90common_wanint_w90_wannier90_readwrite_dist(print_output, ws_regio pw90_calculation, scissors_shift, effective_model, & pw90_spin, pw90_band_deriv_degen, pw90_kpath, & pw90_kslice, pw90_dos, pw90_berry, pw90_spin_hall, & - pw90_gyrotropic, pw90_geninterp, pw90_boltzwann, & + pw90_gyrotropic, pw90_geninterp, pw90_boltzwann, pw90_nerwann, & eig_found, stdout, seedname, comm) !================================================! ! @@ -257,7 +257,7 @@ subroutine pw90common_wanint_w90_wannier90_readwrite_dist(print_output, ws_regio use w90_postw90_types, only: pw90_calculation_type, pw90_spin_mod_type, & pw90_band_deriv_degen_type, pw90_kpath_mod_type, pw90_kslice_mod_type, pw90_dos_mod_type, & pw90_berry_mod_type, pw90_spin_hall_type, pw90_gyrotropic_type, pw90_geninterp_mod_type, & - pw90_boltzwann_type + pw90_boltzwann_type, pw90_nerwann_type type(print_output_type), intent(inout) :: print_output type(ws_region_type), intent(inout) :: ws_region @@ -275,6 +275,7 @@ subroutine pw90common_wanint_w90_wannier90_readwrite_dist(print_output, ws_regio type(pw90_gyrotropic_type), intent(inout) :: pw90_gyrotropic type(pw90_geninterp_mod_type), intent(inout) :: pw90_geninterp type(pw90_boltzwann_type), intent(inout) :: pw90_boltzwann + type(pw90_nerwann_type), intent(inout) :: pw90_nerwann type(w90comm_type), intent(in) :: comm real(kind=dp), allocatable, intent(inout) :: kpt_latt(:, :) @@ -464,6 +465,22 @@ subroutine pw90common_wanint_w90_wannier90_readwrite_dist(print_output, ws_regio call comms_bcast(pw90_boltzwann%bandshift, 1, stdout, seedname, comm) call comms_bcast(pw90_boltzwann%bandshift_firstband, 1, stdout, seedname, comm) call comms_bcast(pw90_boltzwann%bandshift_energyshift, 1, stdout, seedname, comm) + + ! Nerwann variables + call comms_bcast(pw90_calculation%nerwann, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%kmesh%spacing, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%kmesh%mesh(1), 3, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%tdf_energy_step, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%bext(1), 3, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%tdf_smearing%use_adaptive, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%tdf_smearing%fixed_width, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%tdf_smearing%type_index, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%bandshift, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%bandshift_firstband, 1, stdout, seedname, comm) + call comms_bcast(pw90_nerwann%bandshift_energyshift, 1, stdout, seedname, comm) + + + ! [gp-end] ! [gp-end] call comms_bcast(ws_region%use_ws_distance, 1, stdout, seedname, comm) diff --git a/src/postw90/postw90_readwrite.F90 b/src/postw90/postw90_readwrite.F90 index 1fe296d89..7971f2c4e 100644 --- a/src/postw90/postw90_readwrite.F90 +++ b/src/postw90/postw90_readwrite.F90 @@ -70,7 +70,7 @@ subroutine w90_postw90_readwrite_read(ws_region, w90_system, exclude_bands, prin kpoint_path, pw90_calculation, pw90_oper_read, scissors_shift, & effective_model, pw90_spin, pw90_band_deriv_degen, pw90_kpath, & pw90_kslice, pw90_dos, pw90_berry, pw90_spin_hall, & - pw90_gyrotropic, pw90_geninterp, pw90_boltzwann, eig_found, & + pw90_gyrotropic, pw90_geninterp, pw90_boltzwann, pw90_nerwann, eig_found, & pw90_extra_io, gamma_only, bohr, optimisation, stdout, seedname) !================================================! ! @@ -88,6 +88,7 @@ subroutine w90_postw90_readwrite_read(ws_region, w90_system, exclude_bands, prin type(atom_data_type), intent(inout) :: atom_data type(pw90_berry_mod_type), intent(inout) :: pw90_berry type(pw90_boltzwann_type), intent(inout) :: pw90_boltzwann + type(pw90_nerwann_type), intent(inout) :: pw90_nerwann type(dis_manifold_type), intent(inout) :: dis_manifold type(pw90_dos_mod_type), intent(inout) :: pw90_dos type(pw90_geninterp_mod_type), intent(inout) :: pw90_geninterp @@ -171,7 +172,7 @@ subroutine w90_postw90_readwrite_read(ws_region, w90_system, exclude_bands, prin call w90_wannier90_readwrite_read_dos(pw90_calculation, pw90_dos, found_fermi_energy, num_wann, & pw90_extra_io%smear, dos_plot, stdout, seedname) call w90_readwrite_read_ws_data(ws_region, stdout, seedname) - call w90_readwrite_read_eigvals(effective_model, pw90_calculation%boltzwann, & + call w90_readwrite_read_eigvals(effective_model, pw90_calculation%boltzwann, pw90_calculation%nerwann, & pw90_calculation%geninterp, dos_plot, disentanglement, eig_found, & eigval, library, .false., num_bands, num_kpts, stdout, seedname) dis_manifold%win_min = -1.0_dp @@ -183,6 +184,9 @@ subroutine w90_postw90_readwrite_read(ws_region, w90_system, exclude_bands, prin call w90_wannier90_readwrite_read_boltzwann(pw90_boltzwann, eigval, pw90_extra_io%smear, & pw90_calculation%boltzwann, pw90_extra_io%boltz_2d_dir, stdout, & seedname) + call w90_wannier90_readwrite_read_nerwann(pw90_nerwann, eigval,pw90_extra_io%smear, & + pw90_calculation%nerwann, stdout, & + seedname) call w90_wannier90_readwrite_read_energy_range(pw90_berry, pw90_dos, pw90_gyrotropic, dis_manifold, & fermi_energy_list, eigval, pw90_extra_io, stdout, seedname) call w90_readwrite_read_lattice(library, real_lattice, bohr, stdout, seedname) @@ -193,7 +197,7 @@ subroutine w90_postw90_readwrite_read(ws_region, w90_system, exclude_bands, prin call w90_wannier90_readwrite_read_global_kmesh(pw90_extra_io%global_kmesh_set, pw90_extra_io%global_kmesh, & recip_lattice, stdout, seedname) call w90_wannier90_readwrite_read_local_kmesh(pw90_calculation, pw90_berry, pw90_dos, pw90_spin, & - pw90_gyrotropic, pw90_boltzwann, recip_lattice, & + pw90_gyrotropic, pw90_boltzwann, pw90_nerwann, recip_lattice, & pw90_extra_io%global_kmesh_set, pw90_extra_io%global_kmesh, & stdout, seedname) call w90_readwrite_read_atoms(library, atom_data, real_lattice, bohr, stdout, seedname) !pw90_write @@ -233,6 +237,9 @@ subroutine w90_wannier90_readwrite_read_pw90_calcs(pw90_calculation, stdout, see call w90_readwrite_get_keyword(stdout, seedname, 'geninterp', found, l_value=pw90_calculation%geninterp) pw90_calculation%boltzwann = .false. call w90_readwrite_get_keyword(stdout, seedname, 'boltzwann', found, l_value=pw90_calculation%boltzwann) + pw90_calculation%nerwann = .false. + call w90_readwrite_get_keyword(stdout, seedname, 'nerwann', found,l_value=pw90_calculation%nerwann) + end subroutine w90_wannier90_readwrite_read_pw90_calcs @@ -1151,6 +1158,85 @@ subroutine w90_wannier90_readwrite_read_boltzwann(pw90_boltzwann, eigval, pw90_s ! [gp-end, Apr 12, 2012] end subroutine w90_wannier90_readwrite_read_boltzwann + !================================================! + subroutine w90_wannier90_readwrite_read_nerwann(pw90_nerwann, eigval,pw90_smearing, do_nerwann, & + stdout,seedname) + !================================================! + ! [gp-begin, Jun 1, 2012] + ! General band interpolator (pw90_geninterp) + !================================================! + + use w90_io, only: io_error + + implicit none + type(pw90_nerwann_type), intent(inout) :: pw90_nerwann + type(pw90_smearing_type), intent(in) :: pw90_smearing + + integer, intent(in) :: stdout + real(kind=dp), allocatable, intent(in) :: eigval(:, :) + logical, intent(in) :: do_nerwann + character(len=50), intent(in) :: seedname + + logical :: found, found2 + character(len=maxlen) :: ctmp + + !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + ! Boltzmann transport under a magnetic field + !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + ! Note: to be put AFTER the disentanglement routines! + pw90_nerwann%TDF_smearing%use_adaptive = .false. + + + + + ! The interpolation mesh is read later on + + ! By default, the energy step for the TDF is 1 meV + pw90_nerwann%tdf_energy_step = 0.001_dp + call w90_readwrite_get_keyword(stdout, seedname, 'ner_tdf_energy_step',found, & + r_value=pw90_nerwann%tdf_energy_step) + if (pw90_nerwann%tdf_energy_step <= 0._dp) & + call io_error('Error: ner_tdf_energy_step must be greater than zero',stdout, seedname) + + ! For TDF: TDF smeared in a NON-adaptive way; value in eV, default = 0._dp + ! (i.e., no smearing) + pw90_nerwann%tdf_smearing%fixed_width = pw90_smearing%fixed_width + call w90_readwrite_get_keyword(stdout, seedname,'ner_tdf_smr_fixed_en_width', found, & + r_value=pw90_nerwann%tdf_smearing%fixed_width) + if (found .and. (pw90_nerwann%tdf_smearing%fixed_width < 0._dp)) & + call io_error('Error: ner_TDF_smr_fixed_en_width must be greater than or equal to zero', & + stdout, seedname) + + ! By default: use the "global" smearing index + pw90_nerwann%tdf_smearing%type_index = pw90_smearing%type_index + call w90_readwrite_get_keyword(stdout, seedname, 'ner_tdf_smr_type', found,c_value=ctmp) + if (found) pw90_nerwann%tdf_smearing%type_index =w90_readwrite_get_smearing_index(ctmp, & + 'ner_tdf_smr_type',stdout, seedname) + + pw90_nerwann%bext(1) = 0._dp + pw90_nerwann%bext(2) = 0._dp + pw90_nerwann%bext(3) = 0._dp + call w90_readwrite_get_keyword_vector(stdout, seedname, 'ner_bext', found, 3,r_value=pw90_nerwann%bext) + + pw90_nerwann%bandshift = .false. + call w90_readwrite_get_keyword(stdout, seedname, 'ner_bandshift', found, & + l_value=pw90_nerwann%bandshift) + pw90_nerwann%bandshift = pw90_nerwann%bandshift .and. do_nerwann + + pw90_nerwann%bandshift_firstband = 0 + call w90_readwrite_get_keyword(stdout, seedname, 'ner_bandshift_firstband',found, & + i_value=pw90_nerwann%bandshift_firstband) + if (pw90_nerwann%bandshift .and. (.not. found)) & + call io_error('Error: ner_bandshift required but no ner_bandshift_firstband provided', & + stdout, seedname) + pw90_nerwann%bandshift_energyshift = 0._dp + call w90_readwrite_get_keyword(stdout, seedname,'ner_bandshift_energyshift', found, & + r_value=pw90_nerwann%bandshift_energyshift) + if (pw90_nerwann%bandshift .and. (.not. found)) & + call io_error('Error: ner_bandshift required but no ner_bandshift_energyshift provided', & + stdout, seedname) + end subroutine w90_wannier90_readwrite_read_nerwann + !================================================! subroutine w90_wannier90_readwrite_read_energy_range(pw90_berry, pw90_dos, pw90_gyrotropic, dis_manifold, & fermi_energy_list, eigval, pw90_extra_io, stdout, seedname) @@ -1334,7 +1420,7 @@ end subroutine w90_wannier90_readwrite_read_global_kmesh !================================================! subroutine w90_wannier90_readwrite_read_local_kmesh(pw90_calculation, pw90_berry, pw90_dos, pw90_spin, & - pw90_gyrotropic, pw90_boltzwann, recip_lattice, & + pw90_gyrotropic, pw90_boltzwann, pw90_nerwann, recip_lattice, & global_kmesh_set, global_kmesh, stdout, seedname) !================================================! implicit none @@ -1345,6 +1431,7 @@ subroutine w90_wannier90_readwrite_read_local_kmesh(pw90_calculation, pw90_berry type(pw90_spin_mod_type), intent(inout) :: pw90_spin type(pw90_gyrotropic_type), intent(inout) :: pw90_gyrotropic type(pw90_boltzwann_type), intent(inout) :: pw90_boltzwann + type(pw90_nerwann_type), intent(inout) :: pw90_nerwann type(kmesh_spacing_type), intent(in) :: global_kmesh integer, intent(in) :: stdout @@ -1358,6 +1445,10 @@ subroutine w90_wannier90_readwrite_read_local_kmesh(pw90_calculation, pw90_berry moduleprefix='boltz', should_be_defined=pw90_calculation%boltzwann, & module_kmesh=pw90_boltzwann%kmesh) + call get_module_kmesh(stdout, seedname, recip_lattice, global_kmesh_set,global_kmesh, & + moduleprefix='ner', should_be_defined=pw90_calculation%nerwann, & + module_kmesh=pw90_nerwann%kmesh) + call get_module_kmesh(stdout, seedname, recip_lattice, global_kmesh_set, global_kmesh, & moduleprefix='berry', should_be_defined=pw90_calculation%berry, & module_kmesh=pw90_berry%kmesh) @@ -1467,7 +1558,7 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li real_lattice, kpoint_path, pw90_calculation, pw90_oper_read, & scissors_shift, pw90_spin, pw90_kpath, pw90_kslice, pw90_dos, & pw90_berry, pw90_gyrotropic, pw90_geninterp, pw90_boltzwann, & - pw90_extra_io, optimisation, stdout) + pw90_nerwann, pw90_extra_io, optimisation, stdout) !================================================! ! !! write postw90 parameters to stdout @@ -1492,6 +1583,7 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li type(pw90_gyrotropic_type), intent(in) :: pw90_gyrotropic type(pw90_geninterp_mod_type), intent(in) :: pw90_geninterp type(pw90_boltzwann_type), intent(in) :: pw90_boltzwann + type(pw90_nerwann_type), intent(in) :: pw90_nerwann type(pw90_extra_io_type), intent(in) :: pw90_extra_io real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:) @@ -1998,6 +2090,41 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li write (stdout, '(1x,a78)') '*----------------------------------------------------------------------------*' endif + if (pw90_calculation%nerwann .or. print_output%iprint > 2) then + write (stdout, '(1x,a78)') '*-------------------------------- NERWANN-----------------------------------*' + write (stdout, '(1x,a46,10x,L8,13x,a1)') '| Thermomagnetic coefficients :', & + pw90_calculation%nerwann, '|' + write (stdout, '(1x,a78)') '| 3d Structure : T |' + write (stdout, '(1x,a46,2x,3F8.3,1x,a5)') & + '| External magnetic field : ', (pw90_nerwann%bext(i), i=1, 3), '|' + + if (pw90_extra_io%global_kmesh%mesh(1) == pw90_nerwann%kmesh%mesh(1) .and. & + pw90_extra_io%global_kmesh%mesh(2) == pw90_nerwann%kmesh%mesh(2) .and. & + pw90_extra_io%global_kmesh%mesh(3) == pw90_nerwann%kmesh%mesh(3)) then + write (stdout, '(1x,a78)') '| Using global k-point set for interpolation |' + else + if (pw90_nerwann%kmesh%spacing > 0.0_dp) then + write (stdout, '(1x,a15,i4,1x,a1,i4,1x,a1,i4,16x,a11,f8.3,11x,1a)') '|Grid size = ', & + pw90_nerwann%kmesh%mesh(1), 'x', pw90_nerwann%kmesh%mesh(2), 'x',pw90_nerwann%kmesh%mesh(3), & + ' Spacing = ', pw90_nerwann%kmesh%spacing, '|' + else + write (stdout, '(1x,a46,2x,i4,1x,a1,i4,1x,a1,i4,13x,1a)') '| Grid size :' & + , pw90_nerwann%kmesh%mesh(1), 'x', pw90_nerwann%kmesh%mesh(2), 'x', pw90_nerwann%kmesh%mesh(3), '|' + endif + endif + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Step size for TDF (eV) :', & + pw90_nerwann%tdf_energy_step, '|' + write (stdout, '(1x,a25,5x,a43,4x,a1)') '| TDF Smearing Function ', & + trim(w90_readwrite_get_smearing_type(pw90_nerwann%tdf_smearing%type_index)),'|' + if (pw90_nerwann%tdf_smearing%fixed_width > 0.0_dp) then + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') & + '| TDF fixed Smearing width (eV) :',pw90_nerwann%tdf_smearing%fixed_width, '|' + else + write (stdout, '(1x,a78)') '| TDF fixed Smearing width : unsmeared |' + endif + write (stdout, '(1x,a78)')'*----------------------------------------------------------------------------*' + endif + if (pw90_calculation%geninterp .or. print_output%iprint > 2) then write (stdout, '(1x,a78)') '*------------------------Generic Band Interpolation--------------------------*' write (stdout, '(1x,a46,10x,L8,13x,a1)') '| Compute Properties at given k-points :', pw90_calculation%geninterp, '|' @@ -2060,7 +2187,8 @@ end subroutine w90_postw90_readwrite_dealloc ! extra postw90 memory !================================================! subroutine w90_postw90_readwrite_mem_estimate(mem_param, mem_bw, dis_manifold, do_boltzwann, & - pw90_boltzwann, spin_decomp, num_wann, stdout) + do_nerwann, pw90_boltzwann, pw90_nerwann, & + spin_decomp, num_wann, stdout) !================================================! ! note, should only be called from root node !================================================! @@ -2069,6 +2197,7 @@ subroutine w90_postw90_readwrite_mem_estimate(mem_param, mem_bw, dis_manifold, d type(dis_manifold_type), intent(in) :: dis_manifold type(pw90_boltzwann_type) :: pw90_boltzwann + type(pw90_nerwann_type) :: pw90_nerwann integer, intent(in) :: num_wann integer, intent(in) :: stdout @@ -2078,7 +2207,7 @@ subroutine w90_postw90_readwrite_mem_estimate(mem_param, mem_bw, dis_manifold, d real(kind=dp), parameter :: size_cmplx = 16.0_dp real(kind=dp), intent(in) :: mem_param real(kind=dp), intent(inout) :: mem_bw - logical, intent(in) :: do_boltzwann, spin_decomp + logical, intent(in) :: do_boltzwann, do_nerwann, spin_decomp integer :: NumPoints1, NumPoints2, NumPoints3, ndim real(kind=dp) :: TDF_exceeding_energy @@ -2134,6 +2263,49 @@ subroutine w90_postw90_readwrite_mem_estimate(mem_param, mem_bw, dis_manifold, d write (stdout, '(1x,"|",24x,a15,f16.2,a,18x,"|")') 'BoltzWann:', & (mem_param + mem_bw)/(1024**2), ' Mb' + if (do_nerwann) then + if (spin_decomp) then + ndim = 3 + else + ndim = 1 + end if + + ! A large value for estimaation + TDF_exceeding_energy = 2._dp + NumPoints1 = 999._dp + NumPoints2 = 9999._dp + NumPoints3 = int(floor((dis_manifold%win_max - dis_manifold%win_min & + + 2._dp*TDF_exceeding_energy)/ & + pw90_nerwann%tdf_energy_step)) + 1 !Energy array for TDFtot + mem_bw = mem_bw + NumPoints1*size_real !Temperature + mem_bw = mem_bw + NumPoints1*size_real !K*T + mem_bw = mem_bw + NumPoints2*size_real !Chemical potential + mem_bw = mem_bw + NumPoints3*size_real !TDtot FEnergyArray + mem_bw = mem_bw + 9*NumPoints3*ndim*size_real !TDtot + mem_bw = mem_bw + 9*NumPoints3*size_real !Integrals + mem_bw = mem_bw + (9*4 + 9)*size_real + !EConInvtotz, SigStotz, EConInv2dtotz, TSeebtotz, SigS_FPtotz, Seebtotz + mem_bw = mem_bw + 9*NumPoints1*NumPoints2*size_real !Tot El Conductivity + mem_bw = mem_bw + 9*NumPoints1*NumPoints2*size_real !Tot Seebeck + mem_bw = mem_bw + 9*NumPoints1*NumPoints2*size_real !Tot El Thermal Conductivity + mem_bw = mem_bw + 9*NumPoints1*NumPoints2*size_real !Local El Conductivity + mem_bw = mem_bw + 9*NumPoints1*NumPoints2*size_real !Local Seebeck + mem_bw = mem_bw + 9*NumPoints1*NumPoints2*size_real !Local El Thermal Conductivity + + mem_bw = mem_bw + num_wann*num_wann*size_cmplx !HH + mem_bw = mem_bw + 3*num_wann*num_wann*size_cmplx !delHH + mem_bw = mem_bw + num_wann*num_wann*size_cmplx !UU + mem_bw = mem_bw + 3*num_wann*size_real !del_eig + mem_bw = mem_bw + num_wann*size_real !eig + mem_bw = mem_bw + num_wann*size_real !levelspacing_k + + mem_bw = mem_bw + 9*ndim*NumPoints3*size_real !TDFtot_kz + end if + + if (do_nerwann) & + write (stdout, '(1x,"|",24x,a15,f16.2,a,18x,"|")') 'NerWann:', & + (mem_param + mem_bw)/(1024**2), ' Mb' + end subroutine w90_postw90_readwrite_mem_estimate !================================================! diff --git a/src/postw90/postw90_types.F90 b/src/postw90/postw90_types.F90 index 96111e6e2..40fed72d7 100644 --- a/src/postw90/postw90_types.F90 +++ b/src/postw90/postw90_types.F90 @@ -44,6 +44,7 @@ module w90_postw90_types logical :: gyrotropic logical :: geninterp logical :: boltzwann + logical :: nerwann logical :: spin_moment logical :: spin_decomp end type pw90_calculation_type @@ -237,6 +238,20 @@ module w90_postw90_types end type pw90_boltzwann_type ! [gp-end, Apr 12, 2012] + ! NERWann variables (postw90/nerwann.F90) + type pw90_nerwann_type + !!================================================== + !! Contains variables for the nerwann module of postw90 + !!================================================== + type(kmesh_spacing_type) :: kmesh + real(kind=dp) :: tdf_energy_step + type(pw90_smearing_type) :: tdf_smearing ! TDF_smr_index and TDF_smr_fixed_en_width + real(kind=dp) :: bext(3) + logical :: bandshift + integer :: bandshift_firstband + real(kind=dp) :: bandshift_energyshift + end type pw90_nerwann_type + ! Parameters describing the direct lattice points R on a ! Wigner-Seitz supercell ! these were in postw90_common diff --git a/src/postw90/wan_ham.F90 b/src/postw90/wan_ham.F90 index 30e68a876..24f1d58dc 100644 --- a/src/postw90/wan_ham.F90 +++ b/src/postw90/wan_ham.F90 @@ -20,7 +20,7 @@ module w90_wan_ham !! This module contain operations on the Hamiltonian in the WF basis - use w90_constants, only: dp + use w90_constants, only: dp, pw90_physical_constants_type implicit none @@ -29,6 +29,8 @@ module w90_wan_ham public :: wham_get_D_h public :: wham_get_D_h_P_value public :: wham_get_eig_deleig + public :: wham_get_eig_deltwoeig + public :: Omega_operator public :: wham_get_eig_deleig_TB_conv public :: wham_get_eig_UU_HH_AA_sc public :: wham_get_eig_UU_HH_AA_sc_TB_conv @@ -515,6 +517,233 @@ subroutine wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws end subroutine wham_get_eig_deleig +!================================! +! conversion of a kpoint from +!reduced to cartesian coordinates +!================================! +subroutine red_to_cart(kpt, real_lattice, recip_lattice,newkptn) + use w90_constants, only: dkpt +!Arguments + real(kind=dp), intent(in)::kpt(3) + real(kind=dp), intent(in) :: real_lattice(3, 3) + real(kind=dp), intent(in) :: recip_lattice(3, 3) + real(kind=dp), intent(out)::newkptn(3) + +!local variables + real(kind=dp) :: cark(3) + integer::i,j + do i=1,3 + do j=1,3 + cark(i)=cark(i)+recip_lattice(j,i)*kpt(j) + end do + cark(i)=cark(i)-dkpt + end do + do i=1,3 + do j=1,3 + newkptn(i)=newkptn(i)+real_lattice(i,j)*cark(j) + end do + end do +end subroutine red_to_cart + +!=============================! +!Reduced kpts to real space===! +!=============================! +subroutine kred_2_cart(i,kpt,real_lattice, recip_lattice,kcart,nkdk,kredn,kredp) + use w90_constants, only: dkpt, twopi +!Arguments + integer(kind=dp),intent(in)::i + real(kind=dp), intent(in)::kpt(3) + real(kind=dp), intent(in) :: real_lattice(3, 3) + real(kind=dp), intent(in) :: recip_lattice(3, 3) + real(kind=dp), intent(out)::kredn(3),kredp(3),kcart(3),nkdk(3) +!local variables + kcart=matmul(transpose(recip_lattice),kpt) + nkdk=kcart + nkdk(i)=kcart(i)-dkpt + kredn=matmul(real_lattice,nkdk)/twopi + nkdk(i)=kcart(i)+dkpt + kredp=matmul(real_lattice,nkdk)/twopi +end subroutine kred_2_cart + +!================================! +! Finite difference method(FDM)==! +!================================! + subroutine fin_diff(de, ep, em,num_wann) + use w90_constants, only: dkpt +!Arguments + real(kind=dp), intent(out):: de(num_wann) + real(kind=dp), intent(in):: em(num_wann), ep(num_wann) + integer, intent(in) :: num_wann + de=(ep-em)/(2*dkpt) + end subroutine fin_diff + +!====================================! +!2nd derivative of eigenvalues=dv/dk ! +!====================================! +subroutine wham_get_eig_deltwoeig(dis_manifold, kpt_latt, pw90_band_deriv_degen, print_output, & + ws_region,wannier_data,ws_distance,wigner_seitz, delHHnn, delHHpp, & + HHnn, HHpp, HH_R, u_matrix, UUnn, UUpp, v_matrix, del_eignn, & + del_eigpp, eignn, eigpp,eigval, kpt, krednn,kredpp, kcart,nkdk, & + real_lattice,scissors_shift,mp_grid, num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model, have_disentangled, & + seedname, stdout, comm, recip_lattice, del2_eig) +!This subroutine is to calculate the derivative of velocity with respect to k vector using Finite difference method +use w90_constants, only: dp, dkpt,twopi,cmplx_0 +use w90_postw90_types, only: wigner_seitz_type, pw90_band_deriv_degen_type +use w90_comms, only: w90comm_type, mpirank +use w90_get_oper, only: get_HH_R +use w90_io, only: io_error, io_stopwatch, io_file_unit +use w90_types, only: dis_manifold_type, print_output_type,wannier_data_type, & + ws_region_type, ws_distance_type +use w90_postw90_common, only: pw90common_fourier_R_to_k_new_second_d, & + pw90common_fourier_R_to_k +use w90_utility + +!Arguments +type(dis_manifold_type), intent(in) :: dis_manifold + real(kind=dp), intent(in) :: kpt_latt(:, :) +type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen +type(ws_region_type), intent(in) :: ws_region +type(print_output_type), intent(in) :: print_output +type(wannier_data_type), intent(in) :: wannier_data +type(ws_distance_type), intent(inout) :: ws_distance +type(wigner_seitz_type), intent(inout) :: wigner_seitz +complex(kind=dp), intent(out) :: delHHnn(:, :, :), delHHpp(:, :, :) +complex(kind=dp), intent(out) :: HHnn(:, :), HHpp(:, :) +complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :) +complex(kind=dp), intent(out) :: UUnn(:, :), UUpp(:, :) +real(kind=dp), intent(out) :: del_eignn(num_wann, 3), del_eigpp(num_wann, 3) +real(kind=dp), intent(out) :: eignn(num_wann), eigpp(num_wann) +real(kind=dp), intent(in) :: eigval(:, :) +real(kind=dp), intent(in) :: kpt(3) +real(kind=dp), intent(out) :: krednn(3),kredpp(3),kcart(3),nkdk(3) +real(kind=dp), intent(in) :: real_lattice(3, 3), recip_lattice(3, 3) +real(kind=dp), intent(in) :: scissors_shift +integer, intent(in) :: mp_grid(3) +integer, intent(in) :: num_wann, num_kpts, num_bands, num_valence_bands +logical, intent(in) :: effective_model, have_disentangled +character(len=50), intent(in) :: seedname +integer, intent(in) :: stdout +type(w90comm_type), intent(in) :: comm +real(kind=dp),intent(out)::del2_eig(:,:,:) !2nd derivative of eigenvalues + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + +!Local Variables +integer(kind=dp)::i,j +!Eigenvalues + call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R,u_matrix, v_matrix, & + eigval, real_lattice, scissors_shift, num_bands, num_kpts,num_wann, & + num_valence_bands, effective_model, have_disentangled,seedname, stdout, comm) + do j=1,3 !Index of k e.g k1,k2, k3 for kx,ky,kz,jth component of a k_vctor + call kred_2_cart(j,kpt,real_lattice, recip_lattice,kcart,nkdk,krednn,kredpp) +!minus dkpt +call pw90common_fourier_R_to_k(ws_region, wannier_data, ws_distance,wigner_seitz, HHnn, HH_R, & + krednn, real_lattice, mp_grid, 0, num_wann,seedname, stdout) + call utility_diagonalize(HHnn, num_wann, eignn, UUnn, stdout, seedname) + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen,ws_region, & + print_output, wannier_data, ws_distance,wigner_seitz, delHHnn, HHnn, & + HH_R, u_matrix, UUnn, v_matrix, del_eignn, eignn,eigval, krednn, & + real_lattice, scissors_shift, mp_grid,num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model,have_disentangled, & + seedname, stdout, comm) +!plus dkpt +call pw90common_fourier_R_to_k(ws_region, wannier_data, ws_distance,wigner_seitz, HHpp, HH_R, & + kredpp, real_lattice, mp_grid, 0, num_wann,seedname, stdout) + call utility_diagonalize(HHpp, num_wann, eigpp, UUpp,stdout, seedname) + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen,ws_region, & + print_output, wannier_data, ws_distance,wigner_seitz, delHHpp, HHpp, & + HH_R, u_matrix, UUpp, v_matrix, del_eigpp, eigpp,eigval, kredpp, & + real_lattice, scissors_shift, mp_grid,num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model,have_disentangled, & + seedname, stdout, comm) + do i=1,3 + call fin_diff(del2_eig(:,i,j),del_eigpp(:,i),del_eignn(:,i),num_wann) + end do !i loop + end do !j loop + +end subroutine wham_get_eig_deltwoeig +!========================================================! +!This suroutine is to calculate Omega operator over bands +!========================================================! +subroutine Omega_operator(dis_manifold, kpt_latt, pw90_band_deriv_degen,print_output, & + ws_region,wannier_data,ws_distance,wigner_seitz,delHH,delHHnn, & + delHHpp, HH, HHnn, HHpp, HH_R, u_matrix, UU, UUnn, UUpp,v_matrix, & + deleig,deleignn, deleigpp, eig, eignn, eigpp,eigval, kpt,krednn,kredpp, & + kcart, nkdk, real_lattice,scissors_shift,mp_grid,num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model,have_disentangled, & + seedname, stdout, comm, recip_lattice, del2_eig, & + omg_bndx,omg_bndy,omg_bndz, pw90_ner,physics) + + use w90_constants, only: dp + use w90_postw90_types, only: pw90_band_deriv_degen_type, wigner_seitz_type, pw90_nerwann_type + use w90_comms, only: w90comm_type, mpirank + use w90_io, only: io_error, io_stopwatch, io_file_unit + use w90_types, only: dis_manifold_type, print_output_type,wannier_data_type, & + ws_region_type, ws_distance_type +!Arguments + +type(dis_manifold_type), intent(in) :: dis_manifold + real(kind=dp), intent(in) :: kpt_latt(:, :) +type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen +type(ws_region_type), intent(in) :: ws_region +type(print_output_type), intent(in) :: print_output +type(wannier_data_type), intent(in) :: wannier_data +type(ws_distance_type), intent(inout) :: ws_distance +type(wigner_seitz_type), intent(inout) :: wigner_seitz +complex(kind=dp), intent(out) :: delHH(:,:,:), delHHnn(:, :, :), delHHpp(:, :, :) +complex(kind=dp), intent(out) :: HH(:,:), HHnn(:, :), HHpp(:, :) +complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :) +complex(kind=dp), intent(out) :: UUnn(:, :), UUpp(:, :),UU(:,:) +real(kind=dp), intent(out) :: deleignn(num_wann, 3), deleigpp(num_wann, 3), deleig(num_wann, 3) +real(kind=dp), intent(out) :: eignn(num_wann), eigpp(num_wann),eig(num_wann) +real(kind=dp), intent(in) :: eigval(:, :) +real(kind=dp), intent(out) :: krednn(3),kredpp(3),kcart(3),nkdk(3) +real(kind=dp), intent(in) :: kpt(3) +real(kind=dp), intent(in) :: real_lattice(3, 3), recip_lattice(3, 3) +real(kind=dp), intent(in) :: scissors_shift +integer, intent(in) :: mp_grid(3) +integer, intent(in) :: num_wann, num_kpts, num_bands, num_valence_bands +logical, intent(in) :: effective_model, have_disentangled +character(len=50), intent(in) :: seedname +integer, intent(in) :: stdout +type(w90comm_type), intent(in) :: comm +real(kind=dp),intent(out)::del2_eig(:,:,:) !2nd derivative of eigenvalues + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> +real(kind=dp),intent(out)::omg_bndx(num_wann),omg_bndy(num_wann),omg_bndz(num_wann) !omg_bndxy vx operating on by +type(pw90_nerwann_type), intent (in) :: pw90_ner +type(pw90_physical_constants_type), intent(in) :: physics + + +call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen,ws_region, & + print_output, wannier_data, ws_distance,wigner_seitz, delHH, HH, & + HH_R, u_matrix, UU, v_matrix, deleig, eig,eigval, kpt, & + real_lattice, scissors_shift, mp_grid,num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model,have_disentangled, & + seedname, stdout, comm) + +call wham_get_eig_deltwoeig(dis_manifold, kpt_latt, pw90_band_deriv_degen,print_output, & + ws_region,wannier_data,ws_distance,wigner_seitz,delHHnn, delHHpp, & + HHnn, HHpp, HH_R, u_matrix, UUnn, UUpp,v_matrix, deleignn, & + deleigpp, eignn, eigpp, eigval, kpt, krednn, kredpp, kcart,nkdk, & + real_lattice,scissors_shift,mp_grid,num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model,have_disentangled, & + seedname, stdout, comm, recip_lattice,del2_eig) +!dv/dk part +omg_bndx(:)=-1*physics%elem_charge_SI/physics%hbar_SI*(del2_eig(:,1,1)*(deleig(:,2)*pw90_ner%bext(3)- & +deleig(:,3)*pw90_ner%bext(2))+ del2_eig(:,1,2)*(deleig(:,3)*pw90_ner%bext(1)-deleig(:,1)*pw90_ner%bext(3))+ & +del2_eig(:,1,3)*(deleig(:,1)*pw90_ner%bext(2)-deleig(:,2)*pw90_ner%bext(1))) +omg_bndy(:)=-1*physics%elem_charge_SI/physics%hbar_SI*(del2_eig(:,2,1)*(deleig(:,2)*pw90_ner%bext(3)- & +deleig(:,3)*pw90_ner%bext(2))+del2_eig(:,2,2)*(deleig(:,3)*pw90_ner%bext(1)-deleig(:,1)*pw90_ner%bext(3))+ & +del2_eig(:,2,3)*(deleig(:,1)*pw90_ner%bext(2)-deleig(:,2)*pw90_ner%bext(1))) +omg_bndz(:)=-1*physics%elem_charge_SI/physics%hbar_SI*(del2_eig(:,3,1)*(deleig(:,2)*pw90_ner%bext(3)- & +deleig(:,3)*pw90_ner%bext(2))+del2_eig(:,3,2)*(deleig(:,3)*pw90_ner%bext(1)-deleig(:,1)*pw90_ner%bext(3))+& +del2_eig(:,3,3)*(deleig(:,1)*pw90_ner%bext(2)-deleig(:,2)*pw90_ner%bext(1))) +!dtau/dk part +!omgtau_bndx(:)=-1*physics%elem_charge_SI/physics%hbar_SI*(deleig(:,1)*(deleig(:,2)*pw90_ner%bext(3)- & +!deleig(:,3)*pw90_ner%bext(2))+ deleig(:,2)*(deleig(:,3)*pw90_ner%bext(1)-deleig(:,1)*pw90_ner%bext(3))+ & +!deleig(:,3)*(deleig(:,1)*pw90_ner%bext(2)-deleig(:,2)*pw90_ner%bext(1))) +end subroutine Omega_operator + !================================================! subroutine wham_get_eig_deleig_TB_conv(pw90_band_deriv_degen, delHH, UU, eig, del_eig, num_wann, & seedname, stdout) diff --git a/src/readwrite.F90 b/src/readwrite.F90 index 825c92c45..9bcf76701 100644 --- a/src/readwrite.F90 +++ b/src/readwrite.F90 @@ -454,8 +454,8 @@ subroutine w90_readwrite_read_ws_data(ws_region, stdout, seedname) end if end subroutine w90_readwrite_read_ws_data - subroutine w90_readwrite_read_eigvals(pw90_effective_model, pw90_boltzwann, pw90_geninterp, w90_plot, & - disentanglement, eig_found, eigval, library, postproc_setup, & + subroutine w90_readwrite_read_eigvals(pw90_effective_model, pw90_boltzwann, pw90_nerwann, pw90_geninterp, & + w90_plot, disentanglement, eig_found, eigval, library, postproc_setup, & num_bands, num_kpts, stdout, seedname) use w90_io, only: io_file_unit, io_error @@ -466,7 +466,7 @@ subroutine w90_readwrite_read_eigvals(pw90_effective_model, pw90_boltzwann, pw90 real(kind=dp), allocatable, intent(inout) :: eigval(:, :) character(len=50), intent(in) :: seedname logical, intent(in) :: disentanglement, library, postproc_setup - logical, intent(in) :: pw90_effective_model, pw90_boltzwann, pw90_geninterp, w90_plot + logical, intent(in) :: pw90_effective_model, pw90_boltzwann, pw90_nerwann, pw90_geninterp, w90_plot logical, intent(out) :: eig_found integer :: i, j, k, n, eig_unit, ierr @@ -479,7 +479,7 @@ subroutine w90_readwrite_read_eigvals(pw90_effective_model, pw90_boltzwann, pw90 if (.not. eig_found) then if (disentanglement) then call io_error('No '//trim(seedname)//'.eig file found. Needed for disentanglement', stdout, seedname) - else if ((w90_plot .or. pw90_boltzwann .or. pw90_geninterp)) then + else if ((w90_plot .or. pw90_boltzwann .or. pw90_nerwann .or. pw90_geninterp)) then call io_error('No '//trim(seedname)//'.eig file found. Needed for interpolation', stdout, seedname) end if else @@ -880,6 +880,15 @@ subroutine w90_readwrite_clear_keywords(stdout, seedname) call w90_readwrite_get_keyword(stdout, seedname, 'boltz_temp_min', found) call w90_readwrite_get_keyword(stdout, seedname, 'boltz_temp_step', found) call w90_readwrite_get_keyword(stdout, seedname, 'boltzwann', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_bandshift_energyshift', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_bandshift_firstband', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_bandshift', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_kmesh_spacing', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_tdf_energy_step', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_tdf_smr_fixed_en_width', found) + call w90_readwrite_get_keyword(stdout, seedname, 'ner_tdf_smr_type', found) + call w90_readwrite_get_keyword(stdout, seedname, 'nerwann', found) + call w90_readwrite_get_keyword(stdout, seedname, 'degen_thr', found) call w90_readwrite_get_keyword(stdout, seedname, 'dos_adpt_smr_fac', found) call w90_readwrite_get_keyword(stdout, seedname, 'dos_adpt_smr', found) @@ -952,6 +961,8 @@ subroutine w90_readwrite_clear_keywords(stdout, seedname) call w90_readwrite_get_keyword(stdout, seedname, 'wanint_kpoint_file', found) call w90_readwrite_get_keyword_vector(stdout, seedname, 'berry_kmesh', found, 0) call w90_readwrite_get_keyword_vector(stdout, seedname, 'boltz_kmesh', found, 0) + call w90_readwrite_get_keyword_vector(stdout, seedname, 'ner_kmesh', found, 0) + call w90_readwrite_get_keyword_vector(stdout, seedname, 'ner_bext', found, 0) call w90_readwrite_get_keyword_vector(stdout, seedname, 'dos_kmesh', found, 0) call w90_readwrite_get_keyword_vector(stdout, seedname, 'gyrotropic_box_b1', found, 0) call w90_readwrite_get_keyword_vector(stdout, seedname, 'gyrotropic_box_b2', found, 0) diff --git a/src/wannier90_readwrite.F90 b/src/wannier90_readwrite.F90 index 0bfb80d80..2afe98afa 100644 --- a/src/wannier90_readwrite.F90 +++ b/src/wannier90_readwrite.F90 @@ -180,7 +180,7 @@ subroutine w90_wannier90_readwrite_read(atom_data, band_plot, dis_control, dis_s tran%read_ht, stdout, seedname) call w90_readwrite_read_ws_data(ws_region, stdout, seedname) !ws_search etc if (.not. (w90_calculation%transport .and. tran%read_ht)) then - call w90_readwrite_read_eigvals(.false., .false., .false., & + call w90_readwrite_read_eigvals(.false., .false., .false., .false., & w90_calculation%bands_plot .or. w90_calculation%fermi_surface_plot .or. & output_file%write_hr, disentanglement, eig_found, & eigval, library, w90_calculation%postproc_setup, num_bands, num_kpts, & diff --git a/test-suite/checkpoints/testpostw90_nerwann/InSb.amn b/test-suite/checkpoints/testpostw90_nerwann/InSb.amn new file mode 100644 index 000000000..727076107 --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/InSb.amn @@ -0,0 +1,13826 @@ + Created on 26Sep2022 at 10:59:56 with SCDM + 8 216 8 0.000000 1.000000 + 1 1 1 -0.403199671745 0.192938426861 + 2 1 1 -0.632807994475 0.359998071872 + 3 1 1 0.033076332501 -0.018739948823 + 4 1 1 0.343680049276 -0.195758720957 + 5 1 1 0.263123865870 -0.149141697262 + 6 1 1 -0.048709685685 0.021967656676 + 7 1 1 -0.077495560070 0.050053945034 + 8 1 1 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0 0 0 + 215 179 0 0 0 + 215 209 0 0 0 + 215 214 0 0 0 + 215 216 0 0 0 + 215 35 1 0 0 + 215 185 0 1 0 + 215 6 1 1 0 + 216 173 0 0 0 + 216 180 0 0 0 + 216 210 0 0 0 + 216 215 0 0 0 + 216 1 1 1 1 + 216 36 1 0 0 + 216 186 0 1 0 + 216 211 0 0 1 +end nnkpts + +begin exclude_bands + 10 + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 +end exclude_bands diff --git a/test-suite/checkpoints/testpostw90_nerwann/InSb.pw2wan b/test-suite/checkpoints/testpostw90_nerwann/InSb.pw2wan new file mode 100644 index 000000000..b187275bb --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/InSb.pw2wan @@ -0,0 +1,14 @@ +&inputpp + outdir = './' + prefix = 'InSb' + seedname = 'InSb' + spin_component = 'none' + write_mmn = .true. + write_amn = .true. +! write_dmn = .true. + write_unk = .false. + scdm_proj = .true. + scdm_entanglement = 'isolated' + scdm_mu = 0.0 + scdm_sigma = 1.0 +/ diff --git a/test-suite/checkpoints/testpostw90_nerwann/InSb.win b/test-suite/checkpoints/testpostw90_nerwann/InSb.win new file mode 100644 index 000000000..3664916bb --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/InSb.win @@ -0,0 +1,318 @@ +!!! -- Begin of BoltzWann input -- !!! +nerwann = true !Call boltzwann calculation function +#smearing +smr_type = f-d +dos_smr_type = f-d +ner_tdf_smr_type = f-d +smr_fixed_en_width = 0.005 +ner_tdf_smr_fixed_en_width = 0.005 +dos_smr_fixed_en_width = 0.005 +adpt_smr = false +########Adaptive Smearing +ner_tdf_energy_step = 20.00 +kmesh = 20 +ner_bandshift = true +ner_bandshift_firstband = 5 +ner_bandshift_energyshift = -0.3923 +ner_bext = 0.00 0.00 1.00 +!!! --- End of BoltzWann input --- !!! + + +#restart = plot +bands_plot = true +bands_plot_format = gnuplot +bands_num_points = 30 +num_bands = 8 +num_wann = 8 +#DIS_WIN_MIN = -1.0d0 !outer energy window +#DIS_WIN_MAX = 18.0d0 !outer energy window 18 for 8 Si +#DIS_FROZ_MIN = -5.0d0 !inner energy window +#DIS_FROZ_MAX = 14.0d0 !inner energy window +exclude_bands = 1-10 +auto_projections = .true. +dis_conv_tol = 1.0E-10 !The convergence tolerance to find Omega1 +dis_conv_window = 3 !The number of iterations over which convergence of ΩI is assessed +conv_tol = 1.0E-10 !The convergence tolerance to find Omega +kmesh_tol = 1.0E-7 +dis_num_iter = 500 !In the disentanglement procedure #of iterations to extract the most connected sub-space +dis_mix_ratio = 0.7d0 !mixing ration for minimization +num_iter = 500 !# of iteration in min procedure +num_print_cycles = 100 !Frequency o printing + +#guiding_centres = true +#slwf_num = 2 ! # of frozen centers +#slwf_constrain = true +#site_symmetry = true +#symmetrize_eps=0.0002 + +begin unit_cell_cart +Bohr +-6.1225 0.000 6.1225 + 0.000 6.1225 6.1225 +-6.1225 6.1225 0.000 +end unit_cell_cart + +begin atoms_frac +Sb 0.25 0.25 0.25 +In 0.00 0.00 0.00 +End atoms_frac + +#begin projections +#random +#AS : sp3 +#Ga : sp3 +#end projections + +#begin projections +#f= 0.25,0.25, 0.25:sp3 +#f= 0.25,0.25, 0.25:s +#f=-0.00, 0.00,-0.00:s +#f= 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0.66666667 0.66666667 0.50000000 4.629630e-03 + 0.66666667 0.66666667 0.66666667 4.629630e-03 + 0.66666667 0.66666667 0.83333333 4.629630e-03 + 0.66666667 0.83333333 0.00000000 4.629630e-03 + 0.66666667 0.83333333 0.16666667 4.629630e-03 + 0.66666667 0.83333333 0.33333333 4.629630e-03 + 0.66666667 0.83333333 0.50000000 4.629630e-03 + 0.66666667 0.83333333 0.66666667 4.629630e-03 + 0.66666667 0.83333333 0.83333333 4.629630e-03 + 0.83333333 0.00000000 0.00000000 4.629630e-03 + 0.83333333 0.00000000 0.16666667 4.629630e-03 + 0.83333333 0.00000000 0.33333333 4.629630e-03 + 0.83333333 0.00000000 0.50000000 4.629630e-03 + 0.83333333 0.00000000 0.66666667 4.629630e-03 + 0.83333333 0.00000000 0.83333333 4.629630e-03 + 0.83333333 0.16666667 0.00000000 4.629630e-03 + 0.83333333 0.16666667 0.16666667 4.629630e-03 + 0.83333333 0.16666667 0.33333333 4.629630e-03 + 0.83333333 0.16666667 0.50000000 4.629630e-03 + 0.83333333 0.16666667 0.66666667 4.629630e-03 + 0.83333333 0.16666667 0.83333333 4.629630e-03 + 0.83333333 0.33333333 0.00000000 4.629630e-03 + 0.83333333 0.33333333 0.16666667 4.629630e-03 + 0.83333333 0.33333333 0.33333333 4.629630e-03 + 0.83333333 0.33333333 0.50000000 4.629630e-03 + 0.83333333 0.33333333 0.66666667 4.629630e-03 + 0.83333333 0.33333333 0.83333333 4.629630e-03 + 0.83333333 0.50000000 0.00000000 4.629630e-03 + 0.83333333 0.50000000 0.16666667 4.629630e-03 + 0.83333333 0.50000000 0.33333333 4.629630e-03 + 0.83333333 0.50000000 0.50000000 4.629630e-03 + 0.83333333 0.50000000 0.66666667 4.629630e-03 + 0.83333333 0.50000000 0.83333333 4.629630e-03 + 0.83333333 0.66666667 0.00000000 4.629630e-03 + 0.83333333 0.66666667 0.16666667 4.629630e-03 + 0.83333333 0.66666667 0.33333333 4.629630e-03 + 0.83333333 0.66666667 0.50000000 4.629630e-03 + 0.83333333 0.66666667 0.66666667 4.629630e-03 + 0.83333333 0.66666667 0.83333333 4.629630e-03 + 0.83333333 0.83333333 0.00000000 4.629630e-03 + 0.83333333 0.83333333 0.16666667 4.629630e-03 + 0.83333333 0.83333333 0.33333333 4.629630e-03 + 0.83333333 0.83333333 0.50000000 4.629630e-03 + 0.83333333 0.83333333 0.66666667 4.629630e-03 + 0.83333333 0.83333333 0.83333333 4.629630e-03 +end kpoints + diff --git a/test-suite/checkpoints/testpostw90_nerwann/InSb.wpout b/test-suite/checkpoints/testpostw90_nerwann/InSb.wpout new file mode 100644 index 000000000..6ff4f2b38 --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/InSb.wpout @@ -0,0 +1,260 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 5Aug2023 at 09:41:07 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -3.239887 0.000000 3.239887 + a_2 0.000000 3.239887 3.239887 + a_3 -3.239887 3.239887 0.000000 + + Unit Cell Volume: 68.01736 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -0.969661 -0.969661 0.969661 + b_2 0.969661 0.969661 0.969661 + b_3 -0.969661 0.969661 -0.969661 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Sb 1 0.25000 0.25000 0.25000 | -1.61994 1.61994 1.61994 | + | In 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + *----------------------------------------------------------------------------* + + + *-------------------------------- POSTW90 -----------------------------------* + | Number of Wannier Functions : 8 | + | Number of electrons per state : 2 | + | Scissor shift applied to conduction bands : 0.000 | + | Number of valence bands : not defined | + | Fermi energy (eV) : 0.000 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + *----------------------------------------------------------------------------* + *------------------------ Global Smearing Parameters ------------------------* + | Fixed width smearing : T | + | Smearing width : 0.005 | + | Smearing Function Fermi-Dirac smearing | + | Global interpolation k-points defined : T | + | Grid size : 20 x 20 x 20 | + *----------------------------------------------------------------------------* + *----------------------------------------------------------------------------* + *-------------------------------- NERWANN-----------------------------------* + | Thermomagnetic coefficients : T | + | 3d Structure : T | + | External magnetic field : 0.000 0.000 1.000 | + | Using global k-point set for interpolation | + | Step size for TDF (eV) : 20.000 | + | TDF Smearing Function Fermi-Dirac smearing | + | TDF fixed Smearing width (eV) : 0.005 | + *----------------------------------------------------------------------------* + Time to read parameters 0.038 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.279917 8 | + | 2 0.323220 6 | + | 3 0.457103 12 | + | 4 0.536000 24 | + | 5 0.559834 8 | + | 6 0.646441 6 | + | 7 0.704442 24 | + | 8 0.722743 24 | + | 9 0.791725 24 | + | 10 0.839751 32 | + | 11 0.914205 12 | + | 12 0.956099 48 | + | 13 0.969661 30 | + | 14 1.022112 24 | + | 15 1.059749 24 | + | 16 1.072001 24 | + | 17 1.119668 8 | + | 18 1.154127 48 | + | 19 1.165388 24 | + | 20 1.209380 48 | + | 21 1.241351 72 | + | 22 1.292881 6 | + | 23 1.322836 24 | + | 24 1.332672 48 | + | 25 1.371308 36 | + | 26 1.399585 56 | + | 27 1.408885 24 | + | 28 1.445485 24 | + | 29 1.472339 72 | + | 30 1.481182 48 | + | 31 1.516038 24 | + | 32 1.541663 48 | + | 33 1.583450 24 | + | 34 1.608001 72 | + | 35 1.616102 30 | + | 36 1.648107 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.161610 0.161610 -0.161610 4.785999 | + | 2 0.161610 0.161610 0.161610 4.785999 | + | 3 -0.161610 -0.161610 0.161610 4.785999 | + | 4 -0.161610 0.161610 0.161610 4.785999 | + | 5 0.161610 -0.161610 0.161610 4.785999 | + | 6 -0.161610 -0.161610 -0.161610 4.785999 | + | 7 0.161610 0.161610 -0.161610 4.785999 | + | 8 0.161610 -0.161610 -0.161610 4.785999 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.161610 0.161610 -0.161610 | + | 2 0.161610 0.161610 0.161610 | + | 3 -0.161610 -0.161610 0.161610 | + | 4 -0.161610 0.161610 0.161610 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.156 (sec) + Reading restart information from file InSb.chk : + written on 5Aug2023 at 09:29:36 ... done + + + Time to read and process 0.006 (sec) + + *---------------------------------------------------------------------------* + | Boltzmann Transport under a magnetic field (NerWan module) | + *---------------------------------------------------------------------------* + | Please cite the following paper when publishing results obtained using | + | the Nerwann module | + | S.E. Rezaei, M. Zebajadi, K. Esfarjani, | + | Comput. Mater. Sci. (2022)10.1016/j.commatsci.2022.111412 | + *---------------------------------------------------------------------------* + + Calculating Total Transport Distribution function (TDFtot)... + k-grid used for band interpolation in NerWann: 20x20x20 + Number of electrons per state: 2 + External magnetic field in NerWann: 0.000000000 0.000000000 1.000000000 + Shifting energy bands with index >= 5 by -0.3923000000 eV. + TDF calculated. + + Thermomagnetic coefficients calculated. + + *---------------------------------------------------------------------------* + | End of the NerWann module | + *---------------------------------------------------------------------------* + + + Time for NerWann (Thermomagnetic transport) 434.212 (sec) + + Total Execution Time 434.413 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.156| + |nerwann_main : 1 434.212| + |calcTDFtot : 1 434.211| + |nerwann_main: calc_props : 1 0.000| + *---------------------------------------------------------------------------* + + + All done: postw90 exiting diff --git a/test-suite/checkpoints/testpostw90_nerwann/InSb_tdf1.dat b/test-suite/checkpoints/testpostw90_nerwann/InSb_tdf1.dat new file mode 100644 index 000000000..f5865967e --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/InSb_tdf1.dat @@ -0,0 +1,8 @@ +# Developed by NerWann module of the Wannier90 code. +# Total Transport distribution function (in SI units of C^2/kg/m^3) vs energy in eV +# Content of the columns: +# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz +# (if spin decomposition is required, 18 further columns are provided, with the 9 +# components of the TDFtot for the spin up, followed by those for the spin down) + -4.687851084 0.8880255063E+20 -0.2430271936E+17 0.8879071424E+20 -0.1224312482E+18 -0.2997419274E+17 0.8871440044E+20 -0.2430271936E+17 -0.1224312482E+18 -0.2997419274E+17 + 15.31214892 0.3275218176E+21 0.8154533193E+17 0.3270301812E+21 0.1233480435E+18 -0.2193124197E+18 0.3271393383E+21 0.8154533193E+17 0.1233480435E+18 -0.2193124197E+18 diff --git a/test-suite/checkpoints/testpostw90_nerwann/Makefile b/test-suite/checkpoints/testpostw90_nerwann/Makefile new file mode 100644 index 000000000..c1fbf97ab --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + + +.PHONY: all diff --git a/test-suite/checkpoints/testpostw90_nerwann/benchmark.out.default.inp=InSb.win b/test-suite/checkpoints/testpostw90_nerwann/benchmark.out.default.inp=InSb.win new file mode 100644 index 000000000..10a199c74 --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/benchmark.out.default.inp=InSb.win @@ -0,0 +1,8 @@ +# Developed by NerWann module of the Wannier90 code. +# Total Transport distribution function (in SI units of C^2/kg/m^3/S) vs energy in eV +# Content of the columns: +# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz +# (if spin decomposition is required, 18 further columns are provided, with the 9 +# components of the TDFtot for the spin up, followed by those for the spin down) + -4.687851084 -0.8773175675E+29 -0.1139844781E+32 -0.4193373042E+28 0.6344920981E+29 -0.1083595666E+30 0.1212960826E+30 0.1143332540E+32 -0.5933968241E+28 -0.1183292806E+29 + 15.31214892 0.1893809122E+31 -0.2950466128E+32 0.4200895954E+31 0.1296160219E+31 -0.7888508494E+30 0.3168298186E+31 0.2860226232E+32 0.4987161895E+30 -0.4585278380E+31 diff --git a/test-suite/checkpoints/testpostw90_nerwann/test.err.05082023.inp=InSb.win b/test-suite/checkpoints/testpostw90_nerwann/test.err.05082023.inp=InSb.win new file mode 100644 index 000000000..e69de29bb diff --git a/test-suite/checkpoints/testpostw90_nerwann/test.out.05082023.inp=InSb.win b/test-suite/checkpoints/testpostw90_nerwann/test.out.05082023.inp=InSb.win new file mode 100644 index 000000000..c6498d774 --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/test.out.05082023.inp=InSb.win @@ -0,0 +1,8 @@ +# Developed by NerWann module of the Wannier90 code. +# Total Transport distribution function (in SI units of C^2/kg/m^3/S) vs energy in eV +# Content of the columns: +# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz +# (if spin decomposition is required, 18 further columns are provided, with the 9 +# components of the TDFtot for the spin up, followed by those for the spin down) + -4.687851084 -0.9401560632E+29 -0.1141232344E+32 -0.4534406924E+28 0.5279360400E+29 -0.1127544580E+30 0.1266233520E+30 0.1142802273E+32 -0.4977949317E+28 -0.6888083589E+27 + 15.31214892 0.3077285624E+31 -0.2966264736E+32 0.4044492776E+31 0.1331467421E+31 -0.8362536864E+30 0.3295634790E+31 0.2871510270E+32 0.5596659206E+30 -0.4403080304E+31 diff --git a/test-suite/checkpoints/testpostw90_nerwann/w90chk2chk.log b/test-suite/checkpoints/testpostw90_nerwann/w90chk2chk.log new file mode 100644 index 000000000..2266b4bff --- /dev/null +++ b/test-suite/checkpoints/testpostw90_nerwann/w90chk2chk.log @@ -0,0 +1,22 @@ + Reading information from formatted file InSb.chk.fmt : + written on 5Aug2023 at 09:29:36 +Number of bands: 8 +Excluded bands: 1,2,3,4,5,6,7,8,9,10. +Real lattice: read. +Reciprocal lattice: read. +Num kpts:216 +mp_grid: read. +kpt_latt: read. +nntot:8 +num_wann:8 +checkpoint: postwann +have_disentangled: FALSE +U_matrix: read. +M_matrix: read. +wannier_centres: read. +wannier_spreads: read. + ... done + + + Writing checkpoint file InSb.chk... done + diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index dd2c83a0b..396ec323d 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -424,11 +424,11 @@ program = WANNIER90_DISENTANGLEMENT_SAWFS inputs_args = ('H3S.win', '') output = H3S.wout -# Test of k.p coefficients for GaAs -[testpostw90_gaas_kdotp/] -program = POSTW90_KDOTP_OK -inputs_args = ('gaas.win', '') -output = gaas-kdotp_0.dat +# Test of the Nernst coefficient in NerWann +[testpostw90_nerwann/] +program = POSTW90_NERNST_OK +inputs_args = ('InSb.win', '') +output = InSb_tdf2.dat [categories] wannier_only = testw90_* diff --git a/test-suite/tests/testpostw90_nerwann/InSb.amn b/test-suite/tests/testpostw90_nerwann/InSb.amn new file mode 100644 index 000000000..727076107 --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/InSb.amn @@ -0,0 +1,13826 @@ + Created on 26Sep2022 at 10:59:56 with SCDM 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0 0 + 215 214 0 0 0 + 215 216 0 0 0 + 215 35 1 0 0 + 215 185 0 1 0 + 215 6 1 1 0 + 216 173 0 0 0 + 216 180 0 0 0 + 216 210 0 0 0 + 216 215 0 0 0 + 216 1 1 1 1 + 216 36 1 0 0 + 216 186 0 1 0 + 216 211 0 0 1 +end nnkpts + +begin exclude_bands + 10 + 1 + 2 + 3 + 4 + 5 + 6 + 7 + 8 + 9 + 10 +end exclude_bands diff --git a/test-suite/tests/testpostw90_nerwann/InSb.pw2wan b/test-suite/tests/testpostw90_nerwann/InSb.pw2wan new file mode 100644 index 000000000..b187275bb --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/InSb.pw2wan @@ -0,0 +1,14 @@ +&inputpp + outdir = './' + prefix = 'InSb' + seedname = 'InSb' + spin_component = 'none' + write_mmn = .true. + write_amn = .true. +! write_dmn = .true. + write_unk = .false. + scdm_proj = .true. + scdm_entanglement = 'isolated' + scdm_mu = 0.0 + scdm_sigma = 1.0 +/ diff --git a/test-suite/tests/testpostw90_nerwann/InSb.win b/test-suite/tests/testpostw90_nerwann/InSb.win new file mode 100644 index 000000000..3664916bb --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/InSb.win @@ -0,0 +1,318 @@ +!!! -- Begin of BoltzWann input -- !!! +nerwann = true !Call boltzwann calculation function +#smearing +smr_type = f-d +dos_smr_type = f-d +ner_tdf_smr_type = f-d +smr_fixed_en_width = 0.005 +ner_tdf_smr_fixed_en_width = 0.005 +dos_smr_fixed_en_width = 0.005 +adpt_smr = false +########Adaptive Smearing +ner_tdf_energy_step = 20.00 +kmesh = 20 +ner_bandshift = true +ner_bandshift_firstband = 5 +ner_bandshift_energyshift = -0.3923 +ner_bext = 0.00 0.00 1.00 +!!! --- End of BoltzWann input --- !!! + + +#restart = plot +bands_plot = true +bands_plot_format = gnuplot +bands_num_points = 30 +num_bands = 8 +num_wann = 8 +#DIS_WIN_MIN = -1.0d0 !outer energy window +#DIS_WIN_MAX = 18.0d0 !outer energy window 18 for 8 Si +#DIS_FROZ_MIN = -5.0d0 !inner energy window +#DIS_FROZ_MAX = 14.0d0 !inner energy window +exclude_bands = 1-10 +auto_projections = .true. +dis_conv_tol = 1.0E-10 !The convergence tolerance to find Omega1 +dis_conv_window = 3 !The number of iterations over which convergence of ΩI is assessed +conv_tol = 1.0E-10 !The convergence tolerance to find Omega +kmesh_tol = 1.0E-7 +dis_num_iter = 500 !In the disentanglement procedure #of iterations to extract the most connected sub-space +dis_mix_ratio = 0.7d0 !mixing ration for minimization +num_iter = 500 !# of iteration in min procedure +num_print_cycles = 100 !Frequency o printing + +#guiding_centres = true +#slwf_num = 2 ! # of frozen centers +#slwf_constrain = true +#site_symmetry = true +#symmetrize_eps=0.0002 + +begin unit_cell_cart +Bohr +-6.1225 0.000 6.1225 + 0.000 6.1225 6.1225 +-6.1225 6.1225 0.000 +end unit_cell_cart + +begin atoms_frac +Sb 0.25 0.25 0.25 +In 0.00 0.00 0.00 +End atoms_frac + +#begin projections +#random +#AS : sp3 +#Ga : sp3 +#end projections + +#begin projections +#f= 0.25,0.25, 0.25:sp3 +#f= 0.25,0.25, 0.25:s +#f=-0.00, 0.00,-0.00:s +#f= 0.25,0.25,0.25:p +#f= 0.00,0.00,0.00:p +#f=-0.00,-0.00,-0.00:sp3 +#end projections + +#begin projections +#Ga: l=0;l=1;l=2:r=1 +#As: l=0;l=1;l=2:r=1 +#end projections + + + +#begin kpoint_path +#W 0.44985 0.224925 0.674775 G 0.00000 0.00000 0.0000 +#G 0.00000 0.00000 0.0000 X 0.44985 0.00000 0.44985 +#X 0.44985 0.00000 0.44985 W 0.44985 0.224925 0.674775 +#W 0.44985 0.224925 0.674775 L 0.44985 0.44985 0.44985 +#L 0.44985 0.44985 0.44985 G 0.00000 0.00000 0.0000 +#end kpoint_path + +begin kpoint_path +W 0.50 0.25 0.75 G 0.00000 0.00000 0.0000 +G 0.00000 0.00000 0.0000 X 0.50 0.0000 0.50 +X 0.50 0.0000 0.50 W 0.50 0.25 0.75 +W 0.50 0.25 0.75 L 0.50 0.50 0.50 +L 0.50 0.50 0.50 G 0.00 0.00 0.00 +end kpoint_path + +mp_grid =6 6 6 + +begin kpoints + 0.00000000 0.00000000 0.00000000 4.629630e-03 + 0.00000000 0.00000000 0.16666667 4.629630e-03 + 0.00000000 0.00000000 0.33333333 4.629630e-03 + 0.00000000 0.00000000 0.50000000 4.629630e-03 + 0.00000000 0.00000000 0.66666667 4.629630e-03 + 0.00000000 0.00000000 0.83333333 4.629630e-03 + 0.00000000 0.16666667 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0.83333333 0.83333333 0.66666667 4.629630e-03 + 0.83333333 0.83333333 0.83333333 4.629630e-03 +end kpoints + diff --git a/test-suite/tests/testpostw90_nerwann/InSb.wpout b/test-suite/tests/testpostw90_nerwann/InSb.wpout new file mode 100644 index 000000000..6ff4f2b38 --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/InSb.wpout @@ -0,0 +1,260 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 5Aug2023 at 09:41:07 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 -3.239887 0.000000 3.239887 + a_2 0.000000 3.239887 3.239887 + a_3 -3.239887 3.239887 0.000000 + + Unit Cell Volume: 68.01736 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -0.969661 -0.969661 0.969661 + b_2 0.969661 0.969661 0.969661 + b_3 -0.969661 0.969661 -0.969661 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Sb 1 0.25000 0.25000 0.25000 | -1.61994 1.61994 1.61994 | + | In 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + *----------------------------------------------------------------------------* + + + *-------------------------------- POSTW90 -----------------------------------* + | Number of Wannier Functions : 8 | + | Number of electrons per state : 2 | + | Scissor shift applied to conduction bands : 0.000 | + | Number of valence bands : not defined | + | Fermi energy (eV) : 0.000 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + *----------------------------------------------------------------------------* + *------------------------ Global Smearing Parameters ------------------------* + | Fixed width smearing : T | + | Smearing width : 0.005 | + | Smearing Function Fermi-Dirac smearing | + | Global interpolation k-points defined : T | + | Grid size : 20 x 20 x 20 | + *----------------------------------------------------------------------------* + *----------------------------------------------------------------------------* + *-------------------------------- NERWANN-----------------------------------* + | Thermomagnetic coefficients : T | + | 3d Structure : T | + | External magnetic field : 0.000 0.000 1.000 | + | Using global k-point set for interpolation | + | Step size for TDF (eV) : 20.000 | + | TDF Smearing Function Fermi-Dirac smearing | + | TDF fixed Smearing width (eV) : 0.005 | + *----------------------------------------------------------------------------* + Time to read parameters 0.038 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.279917 8 | + | 2 0.323220 6 | + | 3 0.457103 12 | + | 4 0.536000 24 | + | 5 0.559834 8 | + | 6 0.646441 6 | + | 7 0.704442 24 | + | 8 0.722743 24 | + | 9 0.791725 24 | + | 10 0.839751 32 | + | 11 0.914205 12 | + | 12 0.956099 48 | + | 13 0.969661 30 | + | 14 1.022112 24 | + | 15 1.059749 24 | + | 16 1.072001 24 | + | 17 1.119668 8 | + | 18 1.154127 48 | + | 19 1.165388 24 | + | 20 1.209380 48 | + | 21 1.241351 72 | + | 22 1.292881 6 | + | 23 1.322836 24 | + | 24 1.332672 48 | + | 25 1.371308 36 | + | 26 1.399585 56 | + | 27 1.408885 24 | + | 28 1.445485 24 | + | 29 1.472339 72 | + | 30 1.481182 48 | + | 31 1.516038 24 | + | 32 1.541663 48 | + | 33 1.583450 24 | + | 34 1.608001 72 | + | 35 1.616102 30 | + | 36 1.648107 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 -0.161610 0.161610 -0.161610 4.785999 | + | 2 0.161610 0.161610 0.161610 4.785999 | + | 3 -0.161610 -0.161610 0.161610 4.785999 | + | 4 -0.161610 0.161610 0.161610 4.785999 | + | 5 0.161610 -0.161610 0.161610 4.785999 | + | 6 -0.161610 -0.161610 -0.161610 4.785999 | + | 7 0.161610 0.161610 -0.161610 4.785999 | + | 8 0.161610 -0.161610 -0.161610 4.785999 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 -0.161610 0.161610 -0.161610 | + | 2 0.161610 0.161610 0.161610 | + | 3 -0.161610 -0.161610 0.161610 | + | 4 -0.161610 0.161610 0.161610 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.156 (sec) + Reading restart information from file InSb.chk : + written on 5Aug2023 at 09:29:36 ... done + + + Time to read and process 0.006 (sec) + + *---------------------------------------------------------------------------* + | Boltzmann Transport under a magnetic field (NerWan module) | + *---------------------------------------------------------------------------* + | Please cite the following paper when publishing results obtained using | + | the Nerwann module | + | S.E. Rezaei, M. Zebajadi, K. Esfarjani, | + | Comput. Mater. Sci. (2022)10.1016/j.commatsci.2022.111412 | + *---------------------------------------------------------------------------* + + Calculating Total Transport Distribution function (TDFtot)... + k-grid used for band interpolation in NerWann: 20x20x20 + Number of electrons per state: 2 + External magnetic field in NerWann: 0.000000000 0.000000000 1.000000000 + Shifting energy bands with index >= 5 by -0.3923000000 eV. + TDF calculated. + + Thermomagnetic coefficients calculated. + + *---------------------------------------------------------------------------* + | End of the NerWann module | + *---------------------------------------------------------------------------* + + + Time for NerWann (Thermomagnetic transport) 434.212 (sec) + + Total Execution Time 434.413 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.156| + |nerwann_main : 1 434.212| + |calcTDFtot : 1 434.211| + |nerwann_main: calc_props : 1 0.000| + *---------------------------------------------------------------------------* + + + All done: postw90 exiting diff --git a/test-suite/tests/testpostw90_nerwann/InSb_tdf1.dat b/test-suite/tests/testpostw90_nerwann/InSb_tdf1.dat new file mode 100644 index 000000000..f5865967e --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/InSb_tdf1.dat @@ -0,0 +1,8 @@ +# Developed by NerWann module of the Wannier90 code. +# Total Transport distribution function (in SI units of C^2/kg/m^3) vs energy in eV +# Content of the columns: +# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz +# (if spin decomposition is required, 18 further columns are provided, with the 9 +# components of the TDFtot for the spin up, followed by those for the spin down) + -4.687851084 0.8880255063E+20 -0.2430271936E+17 0.8879071424E+20 -0.1224312482E+18 -0.2997419274E+17 0.8871440044E+20 -0.2430271936E+17 -0.1224312482E+18 -0.2997419274E+17 + 15.31214892 0.3275218176E+21 0.8154533193E+17 0.3270301812E+21 0.1233480435E+18 -0.2193124197E+18 0.3271393383E+21 0.8154533193E+17 0.1233480435E+18 -0.2193124197E+18 diff --git a/test-suite/tests/testpostw90_nerwann/Makefile b/test-suite/tests/testpostw90_nerwann/Makefile new file mode 100644 index 000000000..c1fbf97ab --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_nerwann/benchmark.out.default.inp=InSb.win b/test-suite/tests/testpostw90_nerwann/benchmark.out.default.inp=InSb.win new file mode 100644 index 000000000..10a199c74 --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/benchmark.out.default.inp=InSb.win @@ -0,0 +1,8 @@ +# Developed by NerWann module of the Wannier90 code. +# Total Transport distribution function (in SI units of C^2/kg/m^3/S) vs energy in eV +# Content of the columns: +# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz +# (if spin decomposition is required, 18 further columns are provided, with the 9 +# components of the TDFtot for the spin up, followed by those for the spin down) + -4.687851084 -0.8773175675E+29 -0.1139844781E+32 -0.4193373042E+28 0.6344920981E+29 -0.1083595666E+30 0.1212960826E+30 0.1143332540E+32 -0.5933968241E+28 -0.1183292806E+29 + 15.31214892 0.1893809122E+31 -0.2950466128E+32 0.4200895954E+31 0.1296160219E+31 -0.7888508494E+30 0.3168298186E+31 0.2860226232E+32 0.4987161895E+30 -0.4585278380E+31 diff --git a/test-suite/tests/testpostw90_nerwann/test.err.05082023.inp=InSb.win b/test-suite/tests/testpostw90_nerwann/test.err.05082023.inp=InSb.win new file mode 100644 index 000000000..e69de29bb diff --git a/test-suite/tests/testpostw90_nerwann/test.out.05082023.inp=InSb.win b/test-suite/tests/testpostw90_nerwann/test.out.05082023.inp=InSb.win new file mode 100644 index 000000000..c6498d774 --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/test.out.05082023.inp=InSb.win @@ -0,0 +1,8 @@ +# Developed by NerWann module of the Wannier90 code. +# Total Transport distribution function (in SI units of C^2/kg/m^3/S) vs energy in eV +# Content of the columns: +# Energy xxz xyz yyz xzz yzz zzz yxz zxz zyz +# (if spin decomposition is required, 18 further columns are provided, with the 9 +# components of the TDFtot for the spin up, followed by those for the spin down) + -4.687851084 -0.9401560632E+29 -0.1141232344E+32 -0.4534406924E+28 0.5279360400E+29 -0.1127544580E+30 0.1266233520E+30 0.1142802273E+32 -0.4977949317E+28 -0.6888083589E+27 + 15.31214892 0.3077285624E+31 -0.2966264736E+32 0.4044492776E+31 0.1331467421E+31 -0.8362536864E+30 0.3295634790E+31 0.2871510270E+32 0.5596659206E+30 -0.4403080304E+31 diff --git a/test-suite/tests/testpostw90_nerwann/w90chk2chk.log b/test-suite/tests/testpostw90_nerwann/w90chk2chk.log new file mode 100644 index 000000000..2266b4bff --- /dev/null +++ b/test-suite/tests/testpostw90_nerwann/w90chk2chk.log @@ -0,0 +1,22 @@ + Reading information from formatted file InSb.chk.fmt : + written on 5Aug2023 at 09:29:36 +Number of bands: 8 +Excluded bands: 1,2,3,4,5,6,7,8,9,10. +Real lattice: read. +Reciprocal lattice: read. +Num kpts:216 +mp_grid: read. +kpt_latt: read. +nntot:8 +num_wann:8 +checkpoint: postwann +have_disentangled: FALSE +U_matrix: read. +M_matrix: read. +wannier_centres: read. +wannier_spreads: read. + ... done + + + Writing checkpoint file InSb.chk... done + diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index bced63419..3d9f54e0f 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -221,6 +221,19 @@ tolerance = ( (10., 1.0e-4, 'elcond_xx'), (10., 1.0e-4, 'elcond_yz'), (10., 1.0e-4, 'elcond_zz')) +[POSTW90_NERNST_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_nernst_dat.parse +tolerance = ( (1.0e-1, 5.0e-2, 'tdf2_xxz'), + (1.0e-1, 5.0e-2, 'tdf2_xyz'), + (1.0e-1, 5.0e-2, 'tdf2_yyz'), + (1.0e-1, 5.0e-2, 'tdf2_xzz'), + (1.0e-1, 5.0e-2, 'tdf2_yzz'), + (1.0e-1, 5.0e-2, 'tdf2_zzz'), + (1.0e-1, 5.0e-2, 'tdf2_yxz'), + (1.0e-1, 5.0e-2, 'tdf2_zxz'), + (1.0e-1, 5.0e-2, 'tdf2_zyz')) + [WANNIER90_DISENTANGLEMENT_SAWFS] exe = ../../wannier90.x extract_fn = tools parsers.parse_wout.parse diff --git a/test-suite/tools/parsers/parse_nernst_dat.py b/test-suite/tools/parsers/parse_nernst_dat.py new file mode 100644 index 000000000..5124071bf --- /dev/null +++ b/test-suite/tools/parsers/parse_nernst_dat.py @@ -0,0 +1,53 @@ +""" +Parser function parse() to parse the _tdf2.dat output file of postw90.x. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print( "[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + if len(pieces) == 10 : # No derivatives + retdict['energy'].append(float(pieces[0])) + retdict['tdf2_xxz'].append(float(pieces[1])) + retdict['tdf2_xyz'].append(float(pieces[2])) + retdict['tdf2_yyz'].append(float(pieces[3])) + retdict['tdf2_xzz'].append(float(pieces[4])) + retdict['tdf2_yzz'].append(float(pieces[5])) + retdict['tdf2_zzz'].append(float(pieces[6])) + retdict['tdf2_yxz'].append(float(pieces[7])) + retdict['tdf2_zxz'].append(float(pieces[8])) + retdict['tdf2_zyz'].append(float(pieces[9])) + else: + raise ValueError("Wrong line length ({}, instead of 10 ); line content: {}".format( + len(pieces)), l) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/test-suite/tools/parsers/parse_nernst_dat.pyc b/test-suite/tools/parsers/parse_nernst_dat.pyc new file mode 100644 index 000000000..fbe149571 Binary files /dev/null and b/test-suite/tools/parsers/parse_nernst_dat.pyc differ